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SID49732623 ID: ALA1472530
Chembl Id: CHEMBL1472530
PubChem CID: 1307323
Max Phase: Preclinical
Molecular Formula: C20H23N3O2S
Molecular Weight: 369.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)c1
Standard InChI: InChI=1S/C20H23N3O2S/c1-25-16-9-7-8-15(14-16)19(24)22-20(26)21-17-10-3-4-11-18(17)23-12-5-2-6-13-23/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H2,21,22,24,26)
Standard InChI Key: YKOZBEJOEQUQNE-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: 369.49Molecular Weight (Monoisotopic): 369.1511AlogP: 3.81#Rotatable Bonds: 4Polar Surface Area: 53.60Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.11CX Basic pKa: 4.37CX LogP: 4.41CX LogD: 4.41Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.80Np Likeness Score: -1.91
References 1. PubChem BioAssay data set,
