4-((1R,2S,6R,7S)-3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-cyclohexanecarboxylic acid(7-methyl-quinolin-8-yl)-amide

ID: ALA563202

Chembl Id: CHEMBL563202

PubChem CID: 45269803

Max Phase: Preclinical

Molecular Formula: C26H27N3O3

Molecular Weight: 429.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2cccnc2c1NC(=O)[C@H]1CC[C@H](N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)CC1

Standard InChI:  InChI=1S/C26H27N3O3/c1-14-4-5-15-3-2-12-27-23(15)22(14)28-24(30)16-8-10-19(11-9-16)29-25(31)20-17-6-7-18(13-17)21(20)26(29)32/h2-7,12,16-21H,8-11,13H2,1H3,(H,28,30)/t16-,17-,18+,19-,20-,21+

Standard InChI Key:  HPDUWGRLSICIEG-JXUYPSSRSA-N

Alternative Forms

1. Parent:

   

   ALA563202

   4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(7-methylquinolin-8-yl)cyclohexane-1-carboxamide

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: 429.52

Molecular Weight (Monoisotopic): 429.2052

AlogP: 3.85

#Rotatable Bonds: 3

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.25

CX Basic pKa: 3.89

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -0.94

References

1. Lu J, Ma Z, Hsieh JC, Fan CW, Chen B, Longgood JC, Williams NS, Amatruda JF, Lum L, Chen C..  (2009)  Structure-activity relationship studies of small-molecule inhibitors of Wnt response.,  19  (14): [PMID:19410457] [10.1016/j.bmcl.2009.04.040]

Source

Source(1):

• Scientific Literature