Delamanid (CED0005340)

Record Information

Version

1.0

Creation Date

2026-04-05 13:36:45 UTC

Update Date

2026-08-22 04:59:58 UTC

Accession Number

CHEM102948

Identification

Common Name

Delamanid

Class

Small Molecule

Description

Delamanid is an organic compound with the chemical formula C25H25F3N4O6. Delamanid belongs to the phenylpiperidines, a subclass of piperidines within the organic compounds. With an average molecular weight of 534.49 g/mol, Delamanid is a heavy molecule. This organoheterocyclic compound is utilized in healthcare, pharmaceuticals, and veterinary products as a drug for the treatment of tuberculosis. The recorded route of exposure for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₅H₂₅F₃N₄O₆

Average Molecular Mass

534.492 g/mol

Monoisotopic Mass

534.173 g/mol

CAS Registry Number

681492-22-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C[C@]1(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)CN2C=C(N=C2O1)[N+]([O-])=O

InChI Identifier

InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1

InChI Key

XDAOLTSRNUSPPH-XMMPIXPASA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0000090000-d1ebfb53225adca70eb0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0000090000-423d7964e8548829a8ce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00c1-7901000000-66d870809595531ffc0e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0000090000-5209792795cad3e5ce25	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9000000000-0b24a6724b4acc876ece	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fr-9100000000-da7feb775dac148c627c	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
8434.0	Log mg/kg	[4700:15000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
349	Drugs for treatment of tuberculosis	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

1 pathway

Delamanid Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	Q9H3H5	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	1860.13
Click to view 3D structure	C-C chemokine receptor type 6	O54689	Mus musculus	Predicted (SEA)	2.02408
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P34913	Humans	Predicted (SEA)	311.008
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	336.776
Click to view 3D structure	Serum paraoxonase/arylesterase 2	Q15165	Humans	Predicted (SEA)	35.6549
Click to view 3D structure	Serum paraoxonase/lactonase 3	Q15166	Humans	Predicted (SEA)	35.6549
Click to view 3D structure	Serine protease inhibitor A3N	Q91WP6	Mus musculus	Predicted (SEA)	21.0971
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P34914	Mus musculus	Predicted (SEA)	132.889
Click to view 3D structure	High affinity nerve growth factor receptor	P04629	Humans	Predicted (SEA)	2354.32
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	3524.7
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	889.427
Click to view 3D structure	Matrix metalloproteinase-14	P50281	Humans	Predicted (SEA)	730.381
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	4577.85
Click to view 3D structure	Phospholipase A2 group V	P51433	Rattus norvegicus	Predicted (SEA)	67.4174
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	3858.36
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	3242.34
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	1261.31
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	1120.48
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P80299	Rattus norvegicus	Predicted (SEA)	186.215
Click to view 3D structure	Histamine H3 receptor	Q9QYN8	Rattus norvegicus	Predicted (SEA)	365.113
Click to view 3D structure	RAF proto-oncogene serine/threonine-protein kinase	P04049	Humans	Predicted (SEA)	1447.37
Click to view 3D structure	Mitogen-activated protein kinase 7	Q9WVS8	Mus musculus	Predicted (SEA)	43.0506
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	4290.5
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	2686.42