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SID99359887 ID: ALA1880661
Chembl Id: CHEMBL1880661
PubChem CID: 44631078
Max Phase: Preclinical
Molecular Formula: C23H18ClN5O2
Molecular Weight: 431.88
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C#Cc1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1
Standard InChI: InChI=1S/C23H18ClN5O2/c1-2-19-13-22(27-7-9-28(10-8-27)23(30)17-6-11-31-15-17)29-21(25-19)14-20(26-29)16-4-3-5-18(24)12-16/h1,3-6,11-15H,7-10H2
Standard InChI Key: HIHRDBPZNHRLGO-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
Calculated Properties Molecular Weight: 431.88Molecular Weight (Monoisotopic): 431.1149AlogP: 3.59#Rotatable Bonds: 3Polar Surface Area: 66.88Molecular Species: NEUTRALHBA: 6HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 1.46CX LogP: 4.09CX LogD: 4.09Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.46Np Likeness Score: -1.72
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set,
