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SID24269252 ID: ALA1436172
Chembl Id: CHEMBL1436172
PubChem CID: 15988946
Max Phase: Preclinical
Molecular Formula: C18H14BrN3OS
Molecular Weight: 400.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccccc1Nc1c(-c2ccc(Br)cc2O)nc2sccn12
Standard InChI: InChI=1S/C18H14BrN3OS/c1-11-4-2-3-5-14(11)20-17-16(21-18-22(17)8-9-24-18)13-7-6-12(19)10-15(13)23/h2-10,20,23H,1H3
Standard InChI Key: APOWOOUBHQIDMK-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: 400.30Molecular Weight (Monoisotopic): 399.0041AlogP: 5.58#Rotatable Bonds: 3Polar Surface Area: 49.56Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 7.91CX Basic pKa: 4.25CX LogP: 5.33CX LogD: 5.22Aromatic Rings: 4Heavy Atoms: 24QED Weighted: 0.47Np Likeness Score: -1.77
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 ]
