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)

Mapk3 Mitogen-activated protein kinase 3 (111 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mapk1 MAP kinase ERK2 (650 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 542.57Molecular Weight (Monoisotopic): 542.2078AlogP: 3.73#Rotatable Bonds: 7
Polar Surface Area: 124.85Molecular Species: ACIDHBA: 7HBD: 3
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.69CX Basic pKa: 6.94CX LogP: 0.40CX LogD: 0.16
Aromatic Rings: 5Heavy Atoms: 40QED Weighted: 0.29Np Likeness Score: -1.56

References

1.  (2015)  Heterocyclic compounds as ERK inhibitors, 

Source

Source(1):