Details of the Drug

General Information of Drug (ID: DM7YRFE)

Drug Name
BB-3644
Synonyms SCHEMBL609641
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Terminated [1]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 408.5
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H32N4O5
IUPAC Name
(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-N'-hydroxy-3-methoxy-2-(2-methylpropyl)butanediamide
Canonical SMILES
CC(C)C[C@H]([C@@H](C(=O)NO)OC)C(=O)N[C@H](C(=O)NC1=CC=CC=N1)C(C)(C)C
InChI
InChI=1S/C20H32N4O5/c1-12(2)11-13(15(29-6)18(26)24-28)17(25)23-16(20(3,4)5)19(27)22-14-9-7-8-10-21-14/h7-10,12-13,15-16,28H,11H2,1-6H3,(H,23,25)(H,24,26)(H,21,22,27)/t13-,15+,16-/m1/s1
InChIKey
WORSVFBVUCBRIP-VNQPRFMTSA-N
Cross-matching ID
PubChem CID
9822724
ChEBI ID
CHEMBL2107228
CAS Number
226072-63-5
TTD ID
D08WBF
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-1 (MMP-1) TTMX39J MMP1_HUMAN Inhibitor [2]
Matrix metalloproteinase-2 (MMP-2) TTLM12X MMP2_HUMAN Inhibitor [2]
Matrix metalloproteinase-7 (MMP-7) TTMTWOS MMP7_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A phase I and pharmacological study of the matrix metalloproteinase inhibitor BB-3644 in patients with solid tumours. Br J Cancer. 2004 Feb 23;90(4):800-4.
2 Tumour microenvironment - opinion: validating matrix metalloproteinases as drug targets and anti-targets for cancer therapy. Nat Rev Cancer. 2006 Mar;6(3):227-39.