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

ID: ALA556476

Chembl Id: CHEMBL556476

Max Phase: Preclinical

Molecular Formula: C26H21N3O3

Molecular Weight: 423.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)ccc1C(=O)Nc1cccc2cccnc12

Standard InChI:  InChI=1S/C26H21N3O3/c1-14-12-18(29-25(31)21-16-7-8-17(13-16)22(21)26(29)32)9-10-19(14)24(30)28-20-6-2-4-15-5-3-11-27-23(15)20/h2-12,16-17,21-22H,13H2,1H3,(H,28,30)/t16-,17+,21-,22+

Standard InChI Key:  ALLIBFSANMMTDT-NEAWWFDSSA-N

Alternative Forms

1. Parent:

   

   ALA556476

   ---

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: 423.47

Molecular Weight (Monoisotopic): 423.1583

AlogP: 4.11

#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: ┄

CX Basic pKa: 3.41

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -1.39

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