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SID24273617 ID: ALA1551959
Chembl Id: CHEMBL1551959
PubChem CID: 1568466
Max Phase: Preclinical
Molecular Formula: C24H23N3O2
Molecular Weight: 385.47
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)c1cnc2c(ccc3ccccc32)c1Nc1ccc(N(C)C)cc1
Standard InChI: InChI=1S/C24H23N3O2/c1-4-29-24(28)21-15-25-22-19-8-6-5-7-16(19)9-14-20(22)23(21)26-17-10-12-18(13-11-17)27(2)3/h5-15H,4H2,1-3H3,(H,25,26)
Standard InChI Key: IPUZYGYTPFCYET-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: 385.47Molecular Weight (Monoisotopic): 385.1790AlogP: 5.37#Rotatable Bonds: 5Polar Surface Area: 54.46Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 6.14CX LogP: 6.33CX LogD: 6.31Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.37Np Likeness Score: -1.05
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 ]
