The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
SID24275653 ID: ALA1513961
Chembl Id: CHEMBL1513961
PubChem CID: 3158666
Max Phase: Preclinical
Molecular Formula: C21H23N3O2
Molecular Weight: 349.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc2n(n1)C(c1cc(C(C)(C)C)c(O)cc1O)Nc1ccccc1-2
Standard InChI: InChI=1S/C21H23N3O2/c1-12-9-17-13-7-5-6-8-16(13)22-20(24(17)23-12)14-10-15(21(2,3)4)19(26)11-18(14)25/h5-11,20,22,25-26H,1-4H3
Standard InChI Key: KZASRLCVXVMOCJ-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: 349.43Molecular Weight (Monoisotopic): 349.1790AlogP: 4.54#Rotatable Bonds: 1Polar Surface Area: 70.31Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.27CX Basic pKa: 3.06CX LogP: 4.39CX LogD: 4.38Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.60Np Likeness Score: -0.29
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 ]
