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ID: ALA2022269
Max Phase: Preclinical
Molecular Formula: C16H15ClN4O
Molecular Weight: 314.78
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Clc1ccc2c(c1)N=C(N1CCNCC1)c1cccnc1O2
Standard InChI: InChI=1S/C16H15ClN4O/c17-11-3-4-14-13(10-11)20-15(21-8-6-18-7-9-21)12-2-1-5-19-16(12)22-14/h1-5,10,18H,6-9H2
Standard InChI Key: ZCSQZBVTVLZRJN-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: 314.78Molecular Weight (Monoisotopic): 314.0934AlogP: 2.82#Rotatable Bonds: 0Polar Surface Area: 49.75Molecular Species: BASEHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 8.83CX LogP: 2.45CX LogD: 1.02Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.81Np Likeness Score: -0.82
References 1. Liégeois JF, Deville M, Dilly S, Lamy C, Mangin F, Résimont M, Tarazi FI.. (2012) New pyridobenzoxazepine derivatives derived from 5-(4-methylpiperazin-1-yl)-8-chloro-pyrido[2,3-b][1,5]benzoxazepine (JL13): chemical synthesis and pharmacological evaluation., 55 (4): [PMID:22268448 ] [10.1021/jm2013419 ]
