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SID24275911 ID: ALA1592872
Chembl Id: CHEMBL1592872
PubChem CID: 1169336
Max Phase: Preclinical
Molecular Formula: C24H23N3O4
Molecular Weight: 417.47
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(OCCn2c(NC(=O)c3ccc(OC)cc3)nc3ccccc32)cc1
Standard InChI: InChI=1S/C24H23N3O4/c1-29-18-9-7-17(8-10-18)23(28)26-24-25-21-5-3-4-6-22(21)27(24)15-16-31-20-13-11-19(30-2)12-14-20/h3-14H,15-16H2,1-2H3,(H,25,26,28)
Standard InChI Key: OTIGIFGUOCSTAB-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: 417.47Molecular Weight (Monoisotopic): 417.1689AlogP: 4.38#Rotatable Bonds: 8Polar Surface Area: 74.61Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.76CX Basic pKa: 2.09CX LogP: 4.59CX LogD: 4.59Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.46Np Likeness Score: -1.28
References 1. PubChem BioAssay data set, 2. Nuth M, Huang L, Saw YL, Schormann N, Chattopadhyay D, Ricciardi RP.. (2011) Identification of inhibitors that block vaccinia virus infection by targeting the DNA synthesis processivity factor D4., 54 (9): [PMID:21438571 ] [10.1021/jm101554k ]
