US9227969, 53::US9227969, 87

ID: ALA3913739

Chembl Id: CHEMBL3913739

PubChem CID: 117892668

Max Phase: Preclinical

Molecular Formula: C29H24ClF3N6O3

Molecular Weight: 597.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(Oc2ccc(-c3cc4c(cc3F)ncc3nc(C)n([C@H]5CCN(C(=O)CO)C[C@@H]5F)c34)c(Cl)c2)ncc1F

Standard InChI:  InChI=1S/C29H24ClF3N6O3/c1-14-22(32)10-35-29(36-14)42-16-3-4-17(20(30)7-16)18-8-19-24(9-21(18)31)34-11-25-28(19)39(15(2)37-25)26-5-6-38(12-23(26)33)27(41)13-40/h3-4,7-11,23,26,40H,5-6,12-13H2,1-2H3/t23-,26-/m0/s1

Standard InChI Key:  QEZJNTJHHKUHTC-OZXSUGGESA-N

Alternative Forms

1. Parent:

   

   ALA3913739

   1-[(3S,4S)-4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-hydroxyethanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 597.00

Molecular Weight (Monoisotopic): 596.1551

AlogP: 5.49

#Rotatable Bonds: 5

Polar Surface Area: 106.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.63

CX Basic pKa: 3.48

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: -1.04

References

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

Source

Source(1):

• BindingDB Database