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

ID: ALA551969

Chembl Id: CHEMBL551969

Max Phase: Preclinical

Molecular Formula: C26H21N3O3

Molecular Weight: 423.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1)c1cccc2cccnc12

Standard InChI:  InChI=1S/C26H21N3O3/c1-28(20-6-2-4-15-5-3-13-27-23(15)20)24(30)16-9-11-19(12-10-16)29-25(31)21-17-7-8-18(14-17)22(21)26(29)32/h2-13,17-18,21-22H,14H2,1H3/t17-,18+,21-,22+

Standard InChI Key:  DCGUPADONWNEFL-VVIORFSUSA-N

Alternative Forms

1. Parent:

   

   ALA551969

   ---

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: 3.82

#Rotatable Bonds: 3

Polar Surface Area: 70.58

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.37

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.16

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