US9227969, 86

ID: ALA3951376

Chembl Id: CHEMBL3951376

PubChem CID: 117876865

Max Phase: Preclinical

Molecular Formula: C30H25ClF2N6O3

Molecular Weight: 591.02

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1[C@H]1CCN(C(=O)C2CCO2)C[C@@H]1F

Standard InChI:  InChI=1S/C30H25ClF2N6O3/c1-16-37-25-14-36-24-13-22(32)19(18-4-3-17(11-21(18)31)42-30-34-7-2-8-35-30)12-20(24)28(25)39(16)26-5-9-38(15-23(26)33)29(40)27-6-10-41-27/h2-4,7-8,11-14,23,26-27H,5-6,9-10,15H2,1H3/t23-,26-,27?/m0/s1

Standard InChI Key:  BNEIJRJUSPJYIW-UDMWCJJBSA-N

Associated Targets(Human)

RAF1 Tclin Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) (160 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: 591.02Molecular Weight (Monoisotopic): 590.1645AlogP: 5.84#Rotatable Bonds: 5
Polar Surface Area: 95.26Molecular Species: NEUTRALHBA: 8HBD: 0
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 0#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 3.48CX LogP: 3.79CX LogD: 3.79
Aromatic Rings: 5Heavy Atoms: 42QED Weighted: 0.25Np Likeness Score: -1.26

References

1.  (2016)  Compounds and compositions as inhibitors of MEK, 

Source

Source(1):