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ID: ALA258694
Max Phase: Preclinical
Molecular Formula: C19H18N8O
Molecular Weight: 374.41
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1nnc(-c2cn3ncnc(Nc4cnc5[nH]ccc5c4)c3c2C(C)C)o1
Standard InChI: InChI=1S/C19H18N8O/c1-10(2)15-14(19-26-25-11(3)28-19)8-27-16(15)18(22-9-23-27)24-13-6-12-4-5-20-17(12)21-7-13/h4-10H,1-3H3,(H,20,21)(H,22,23,24)
Standard InChI Key: LQNDDQQRHZEHDD-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 374.41Molecular Weight (Monoisotopic): 374.1604AlogP: 3.83#Rotatable Bonds: 4Polar Surface Area: 109.82Molecular Species: NEUTRALHBA: 8HBD: 2#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 3.52CX LogP: 2.45CX LogD: 2.45Aromatic Rings: 5Heavy Atoms: 28QED Weighted: 0.49Np Likeness Score: -1.29
References 1. Ruel R, Thibeault C, L'Heureux A, Martel A, Cai ZW, Wei D, Qian L, Barrish JC, Mathur A, D'Arienzo C, Hunt JT, Kamath A, Marathe P, Zhang Y, Derbin G, Wautlet B, Mortillo S, Jeyaseelan R, Henley B, Tejwani R, Bhide RS, Trainor GL, Fargnoli J, Lombardo LJ.. (2008) 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]triazin-4-amine (BMS-645737), an in vivo active potent VEGFR-2 inhibitor., 18 (9): [PMID:18395443 ] [10.1016/j.bmcl.2008.03.057 ]
