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US8999957, Table 2, Compound 64 ID: ALA3654538
Chembl Id: CHEMBL3654538
PubChem CID: 89508824
Max Phase: Preclinical
Molecular Formula: C28H28F3N5O
Molecular Weight: 507.56
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(CCc5ccccc5C(F)(F)F)C4)cc23)ccn1
Standard InChI: InChI=1S/C28H28F3N5O/c1-18-15-20(10-12-32-18)26-23-16-21(8-9-25(23)34-35-26)27(37)33-22-6-4-13-36(17-22)14-11-19-5-2-3-7-24(19)28(29,30)31/h2-3,5,7-10,12,15-16,22H,4,6,11,13-14,17H2,1H3,(H,33,37)(H,34,35)/t22-/m1/s1
Standard InChI Key: VCOYRCZLGMNSQN-JOCHJYFZSA-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: 507.56Molecular Weight (Monoisotopic): 507.2246AlogP: 5.39#Rotatable Bonds: 6Polar Surface Area: 73.91Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 13.21CX Basic pKa: 7.26CX LogP: 4.69CX LogD: 4.46Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.37Np Likeness Score: -1.60
References 1. (2015) Heterocyclic compounds as ERK inhibitors,