US9227969, 81

ID: ALA3909274

Chembl Id: CHEMBL3909274

PubChem CID: 117876853

Max Phase: Preclinical

Molecular Formula: C31H29ClFN5O4

Molecular Weight: 590.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2cnc3cc(F)c(-c4ccc(Oc5cccn(C)c5=O)cc4Cl)cc3c2n1C1CCN(C(=O)[C@H](C)O)CC1

Standard InChI:  InChI=1S/C31H29ClFN5O4/c1-17(39)30(40)37-11-8-19(9-12-37)38-18(2)35-27-16-34-26-15-25(33)22(14-23(26)29(27)38)21-7-6-20(13-24(21)32)42-28-5-4-10-36(3)31(28)41/h4-7,10,13-17,19,39H,8-9,11-12H2,1-3H3/t17-/m0/s1

Standard InChI Key:  QYBCFSAUZVOGTA-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA3909274

   3-[3-chloro-4-[7-fluoro-1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylimidazo[4,5-c]quinolin-8-yl]phenoxy]-1-methylpyridin-2-one

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: 590.06

Molecular Weight (Monoisotopic): 589.1892

AlogP: 5.39

#Rotatable Bonds: 5

Polar Surface Area: 102.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.48

CX Basic pKa: 3.50

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: -1.21

References

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

Source

Source(1):

• BindingDB Database