US9227969, 92

ID: ALA3918806

Chembl Id: CHEMBL3918806

PubChem CID: 117876863

Max Phase: Preclinical

Molecular Formula: C28H23F3N6O3

Molecular Weight: 548.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4F)cc3c2n1[C@H]1CCN(C(=O)CO)C[C@@H]1F

Standard InChI:  InChI=1S/C28H23F3N6O3/c1-15-35-24-12-34-23-11-21(30)18(17-4-3-16(9-20(17)29)40-28-32-6-2-7-33-28)10-19(23)27(24)37(15)25-5-8-36(13-22(25)31)26(39)14-38/h2-4,6-7,9-12,22,25,38H,5,8,13-14H2,1H3/t22-,25-/m0/s1

Standard InChI Key:  ZPMQDIWQRVJMFE-DHLKQENFSA-N

Alternative Forms

1. Parent:

   

   ALA3918806

   1-[(3S,4S)-3-fluoro-4-[7-fluoro-8-(2-fluoro-4-pyrimidin-2-yloxyphenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-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: 548.53

Molecular Weight (Monoisotopic): 548.1784

AlogP: 4.52

#Rotatable Bonds: 5

Polar Surface Area: 106.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.63

CX Basic pKa: 3.48

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -1.06

References

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

Source

Source(1):

• BindingDB Database