Details of the Drug

General Information of Drug (ID: DMFU0JY)

Drug Name

TH-302

Synonyms

TH-302; evofosfamide; 918633-87-1; TH 302; TH302; UNII-8A9RZ3HN8W; Evofosfamide(TH 302); n,n'-bis(2-bromoethyl)phosphorodiamidic acid (1-methyl-2-nitro-1h-imidazol-5-yl)methyl ester; 8A9RZ3HN8W; compound 3b; TH-302; Evofosfamide;HAP-302; Phosphorodiamidic acid, N,N'-bis(2-bromoethyl)-, (1-methyl-2-nitro-1H-imidazol-5-yl)methyl ester; 2-bromo-N-[(2-bromoethylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]ethanamine; Evofosfamide [USAN:INN]; Evofosfamide(TH-302); C9H16Br2N5O4P; CHEMBL260046; SCHEMBL2357174

Indication

Disease Entry	ICD 11	Status	REF
Soft tissue sarcoma	2B57	Phase 2	[1]
Melanoma	2C30	Phase 1	[2]
Pancreatic cancer	2C10	Phase 1	[2]
Prostate cancer	2C82.0	Phase 1	[2]
Squamous cell carcinoma	2B60-2D01	Phase 1	[2]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

449.04

Logarithm of the Partition Coefficient (xlogp)

0.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C9H16Br2N5O4P
IUPAC Name: 2-bromo-N-[(2-bromoethylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]ethanamine
Canonical SMILES: CN1C(=CN=C1[N+](=O)[O-])COP(=O)(NCCBr)NCCBr
InChI: InChI=1S/C9H16Br2N5O4P/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11/h6H,2-5,7H2,1H3,(H2,13,14,19)
InChIKey: UGJWRPJDTDGERK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11984561
CAS Number: 918633-87-1
TTD ID: D0H1EA

Combinatorial Drugs (CBD)

Click to Jump to the Detailed CBD Information of This Drug

Repurposed Drugs (RPD)

Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human Deoxyribonucleic acid (hDNA)	TTUTN1I	NOUNIPROTAC	Modulator	[3]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8695).
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	Company report (Threshold Pharmaceuticals)