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SID4254537 ID: ALA1387387
Chembl Id: CHEMBL1387387
PubChem CID: 1243317
Max Phase: Preclinical
Molecular Formula: C22H24ClN3O4
Molecular Weight: 429.90
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)OCCO3)CC1
Standard InChI: InChI=1S/C22H24ClN3O4/c1-2-21(27)26-9-7-25(8-10-26)18-5-4-16(23)14-17(18)24-22(28)15-3-6-19-20(13-15)30-12-11-29-19/h3-6,13-14H,2,7-12H2,1H3,(H,24,28)
Standard InChI Key: JIXWFYMTDPMPEQ-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: 429.90Molecular Weight (Monoisotopic): 429.1455AlogP: 3.42#Rotatable Bonds: 4Polar Surface Area: 71.11Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 1.46CX LogP: 3.06CX LogD: 3.06Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.81Np Likeness Score: -1.74
References 1. PubChem BioAssay data set,
