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SID24273578 ID: ALA1599653
Chembl Id: CHEMBL1599653
PubChem CID: 135419131
Max Phase: Preclinical
Molecular Formula: C24H21N3O3
Molecular Weight: 399.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(/C=C/c2nc(-c3ccccc3O)n(-c3ccccc3)n2)cc1OC
Standard InChI: InChI=1S/C24H21N3O3/c1-29-21-14-12-17(16-22(21)30-2)13-15-23-25-24(19-10-6-7-11-20(19)28)27(26-23)18-8-4-3-5-9-18/h3-16,28H,1-2H3/b15-13+
Standard InChI Key: NPCBRHWKTKGKNJ-FYWRMAATSA-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: 399.45Molecular Weight (Monoisotopic): 399.1583AlogP: 4.83#Rotatable Bonds: 6Polar Surface Area: 69.40Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.91CX Basic pKa: 0.19CX LogP: 5.82CX LogD: 5.81Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.50Np Likeness Score: -0.50
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 ]
