2-Chloro-4-((1R,2S,6R,7S)-3,5-dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-N-quinolin-8-yl-benzamide

ID: ALA551853

Chembl Id: CHEMBL551853

Max Phase: Preclinical

Molecular Formula: C25H18ClN3O3

Molecular Weight: 443.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1Cl

Standard InChI:  InChI=1S/C25H18ClN3O3/c26-18-12-16(29-24(31)20-14-6-7-15(11-14)21(20)25(29)32)8-9-17(18)23(30)28-19-5-1-3-13-4-2-10-27-22(13)19/h1-10,12,14-15,20-21H,11H2,(H,28,30)/t14-,15+,20-,21+

Standard InChI Key:  OOQXQFASDSBSMH-RWFYYTQISA-N

Alternative Forms

1. Parent:

   

   ALA551853

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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: 443.89

Molecular Weight (Monoisotopic): 443.1037

AlogP: 4.45

#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: 13.88

CX Basic pKa: 3.41

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.52

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