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US8999957, Table 2, Compound 67 ID: ALA3654541
Chembl Id: CHEMBL3654541
PubChem CID: 70652997
Max Phase: Preclinical
Molecular Formula: C29H26F2N6O
Molecular Weight: 512.56
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cn1cc2cc(-c3n[nH]c4ccc(C(=O)NC5C[C@@H]6C[C@H]5N(Cc5c(F)cccc5F)C6)cc34)ccc2n1
Standard InChI: InChI=1S/C29H26F2N6O/c1-36-14-19-11-17(5-7-24(19)35-36)28-20-12-18(6-8-25(20)33-34-28)29(38)32-26-9-16-10-27(26)37(13-16)15-21-22(30)3-2-4-23(21)31/h2-8,11-12,14,16,26-27H,9-10,13,15H2,1H3,(H,32,38)(H,33,34)/t16-,26?,27-/m1/s1
Standard InChI Key: OPFVKXUTFNNWJC-NBKJKRPPSA-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: 512.56Molecular Weight (Monoisotopic): 512.2136AlogP: 4.79#Rotatable Bonds: 5Polar Surface Area: 78.84Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 13.37CX Basic pKa: 6.55CX LogP: 4.65CX LogD: 4.59Aromatic Rings: 5Heavy Atoms: 38QED Weighted: 0.36Np Likeness Score: -1.31
References 1. (2015) Heterocyclic compounds as ERK inhibitors,