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ID: ALA82433
Max Phase: Preclinical
Molecular Formula: C26H28N4O
Molecular Weight: 412.54
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=c1cc(-c2ccc3c(c2)ncn3-c2ccccc2)ccn1CCCN1CCCCC1
Standard InChI: InChI=1S/C26H28N4O/c31-26-19-22(12-17-29(26)16-7-15-28-13-5-2-6-14-28)21-10-11-25-24(18-21)27-20-30(25)23-8-3-1-4-9-23/h1,3-4,8-12,17-20H,2,5-7,13-16H2
Standard InChI Key: ODZABORZZQNLPW-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: 412.54Molecular Weight (Monoisotopic): 412.2263AlogP: 4.73#Rotatable Bonds: 6Polar Surface Area: 43.06Molecular Species: BASEHBA: 5HBD: 0#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 9.18CX LogP: 3.85CX LogD: 2.07Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.46Np Likeness Score: -1.45
References 1. Bilodeau MT, Cunningham AM, Koester TJ, Ciecko PA, Coll KE, Huckle WR, Hungate RW, Kendall RL, McFall RC, Mao X, Rutledge RZ, Thomas KA.. (2003) Design and synthesis of 1,5-diarylbenzimidazoles as inhibitors of the VEGF-receptor KDR., 13 (15): [PMID:12852948 ] [10.1016/s0960-894x(03)00485-2 ]
