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)

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: 507.56Molecular Weight (Monoisotopic): 507.2246AlogP: 5.39#Rotatable Bonds: 6
Polar Surface Area: 73.91Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.21CX Basic pKa: 7.26CX LogP: 4.69CX LogD: 4.46
Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.37Np Likeness Score: -1.60

References

1.  (2015)  Heterocyclic compounds as ERK inhibitors, 

Source

Source(1):