Details of the Drug

General Information of Drug (ID: DMXIH3Q)

Drug Name
BIBW-22
Synonyms RMKP-22; BIBW-22-BS
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 565.7
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C30H43N7O4
IUPAC Name
1-[[2,7-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-phenylpteridin-4-yl]-(2-hydroxyethyl)amino]-2-methylpropan-2-ol
Canonical SMILES
C[C@@H]1CN(C[C@@H](O1)C)C2=NC3=C(C(=NC(=N3)N4C[C@H](O[C@H](C4)C)C)N(CCO)CC(C)(C)O)N=C2C5=CC=CC=C5
InChI
InChI=1S/C30H43N7O4/c1-19-14-36(15-20(2)40-19)27-24(23-10-8-7-9-11-23)31-25-26(32-27)33-29(37-16-21(3)41-22(4)17-37)34-28(25)35(12-13-38)18-30(5,6)39/h7-11,19-22,38-39H,12-18H2,1-6H3/t19-,20+,21-,22+
InChIKey
JNHIGDFEPXMPAO-COPRSSIGSA-N
Cross-matching ID
PubChem CID
132088
CAS Number
137694-16-7
TTD ID
D0E1SQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 1 (PDE1) TTHQENC NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800004174)
2 BIBW22 BS, potent multidrug resistance-reversing agent, binds directly to P-glycoprotein and accumulates in drug-resistant cells. Mol Pharmacol. 1996 Sep;50(3):482-92.