Details of the Drug

General Information of Drug (ID: DMOMDA4)

Drug Name
B-701
Synonyms
VKRFJPYJBOIVPD-UHFFFAOYSA-N; B 701; NSC 46406; 78218-88-9; Phosphorodiamidic acid, N,N-bis(2-chloroethyl)-N'-(3-hydroxypropyl)-, (3-chloropropyl) ester; AC1L3VIX; AC1Q6T2K; NSC46406; NSC-46406; 3-chloropropyl n,n-bis(2-chloroethyl)-n'-(3-hydroxypropyl)phosphorodiamidate; LS-107974; 3-[[bis(2-chloroethyl)amino-(3-chloropropoxy)phosphoryl]amin; 3-[[bis(2-chloroethyl)amino-(3-chloropropoxy)phosphoryl]amino]propan-1-ol; Phosphorodiamidic acid,N-bis(2-chloroethyl)-N'-(3-hydroxypropyl)-, 3-chloropropyl ester
Indication
Disease Entry ICD 11 Status REF
Bladder cancer 2C94 Phase 2 [1]
Urothelial carcinoma 2C92.0 Phase 1 [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 355.6
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C10H22Cl3N2O3P
IUPAC Name
3-[[bis(2-chloroethyl)amino-(3-chloropropoxy)phosphoryl]amino]propan-1-ol
Canonical SMILES
C(CNP(=O)(N(CCCl)CCCl)OCCCCl)CO
InChI
InChI=1S/C10H22Cl3N2O3P/c11-3-1-10-18-19(17,14-6-2-9-16)15(7-4-12)8-5-13/h16H,1-10H2,(H,14,17)
InChIKey
VKRFJPYJBOIVPD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
95987
CAS Number
78218-88-9
TTD ID
D0G6CF
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
Fibroblast growth factor receptor 3 (FGFR3) TTST7KB FGFR3_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Bladder cancer
ICD Disease Classification 2C94
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Fibroblast growth factor receptor 3 (FGFR3) DTT FGFR3 5.83E-03 0.08 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)