trans-4-((1R,2S,6R,7S)-3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-N-((2-hydroxy-cyclohexyl)-benzamide

ID: ALA551447

Chembl Id: CHEMBL551447

Max Phase: Preclinical

Molecular Formula: C22H24N2O4

Molecular Weight: 380.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N[C@H]1CCCC[C@@H]1O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1

Standard InChI:  InChI=1S/C22H24N2O4/c25-17-4-2-1-3-16(17)23-20(26)12-7-9-15(10-8-12)24-21(27)18-13-5-6-14(11-13)19(18)22(24)28/h5-10,13-14,16-19,25H,1-4,11H2,(H,23,26)/t13-,14+,16-,17-,18-,19+/m0/s1

Standard InChI Key:  RALCQZCLOXHNSC-JIYJMNMHSA-N

Alternative Forms

1. Parent:

   

   ALA551447

   ---

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: 380.44

Molecular Weight (Monoisotopic): 380.1736

AlogP: 2.03

#Rotatable Bonds: 3

Polar Surface Area: 86.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.50

CX LogD: 1.50

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -0.57

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