General Information of Drug (ID: DMBTMO9)

Drug Name
BMS-645737
Synonyms
651744-16-0; BMS-645737; BMS645737; 5-isopropyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine; UNII-86H6HFH34L; 86H6HFH34L; CHEMBL261592; 6-(5-methyl-1,3,4-oxadiazol-2-yl)-n-{2-methyl-1h-pyrrolo[2,3-b]pyridin-5-yl}-5-(propan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine; 5-Isopropyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(2-methyl-1H-pyrrolo-[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine; C20H20N8O
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 388.4
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H20N8O
IUPAC Name
6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
Canonical SMILES
CC1=CC2=CC(=CN=C2N1)NC3=NC=NN4C3=C(C(=C4)C5=NN=C(O5)C)C(C)C
InChI
InChI=1S/C20H20N8O/c1-10(2)16-15(20-27-26-12(4)29-20)8-28-17(16)19(22-9-23-28)25-14-6-13-5-11(3)24-18(13)21-7-14/h5-10H,1-4H3,(H,21,24)(H,22,23,25)
InChIKey
OOQXPATWSOGSAV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
22273644
CAS Number
651744-16-0
TTD ID
D0Z7TM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vascular endothelial growth factor receptor 2 (KDR) TTUTJGQ VGFR2_HUMAN Inhibitor [1]
Voltage-gated potassium channel Kv11.1 (KCNH2) TTQ6VDM KCNH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery and preclinical studies of 5-isopropyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]t... Bioorg Med Chem Lett. 2008 May 1;18(9):2985-9.