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US8999957, Table 2, Compound 59 ID: ALA3654533
Chembl Id: CHEMBL3654533
PubChem CID: 56591198
Max Phase: Preclinical
Molecular Formula: C29H27FN6O4
Molecular Weight: 542.57
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)CC(C(=O)O)C1
Standard InChI: InChI=1S/C29H27FN6O4/c1-40-25-4-2-3-23(30)22(25)16-35-13-19(29(38)39)11-20(15-35)32-28(37)17-5-7-24-21(12-17)27(34-33-24)18-6-8-26-31-9-10-36(26)14-18/h2-10,12,14,19-20H,11,13,15-16H2,1H3,(H,32,37)(H,33,34)(H,38,39)
Standard InChI Key: JZCGGUUWRVLBIH-UHFFFAOYSA-N
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: 542.57Molecular Weight (Monoisotopic): 542.2078AlogP: 3.73#Rotatable Bonds: 7Polar Surface Area: 124.85Molecular Species: ACIDHBA: 7HBD: 3#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 3.69CX Basic pKa: 6.94CX LogP: 0.40CX LogD: 0.16Aromatic Rings: 5Heavy Atoms: 40QED Weighted: 0.29Np Likeness Score: -1.56
References 1. (2015) Heterocyclic compounds as ERK inhibitors,