US9227969, 83

ID: ALA3936107

Chembl Id: CHEMBL3936107

PubChem CID: 117876735

Max Phase: Preclinical

Molecular Formula: C29H26F2N6O3

Molecular Weight: 544.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccnc(Oc2ccc(-c3cc4c(cc3F)ncc3ncn(C5(C)CCN(C(=O)CO)CC5)c34)c(F)c2)n1

Standard InChI:  InChI=1S/C29H26F2N6O3/c1-17-5-8-32-28(35-17)40-18-3-4-19(22(30)11-18)20-12-21-24(13-23(20)31)33-14-25-27(21)37(16-34-25)29(2)6-9-36(10-7-29)26(39)15-38/h3-5,8,11-14,16,38H,6-7,9-10,15H2,1-2H3

Standard InChI Key:  GTCQTDKQZUQUNF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3936107

   1-[4-[7-Fluoro-8-[2-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-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: 544.56

Molecular Weight (Monoisotopic): 544.2034

AlogP: 4.75

#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: 3.22

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -0.81

References

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

Source

Source(1):

• BindingDB Database