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

ID: ALA559383

Chembl Id: CHEMBL559383

Max Phase: Preclinical

Molecular Formula: C26H21N3O4

Molecular Weight: 439.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)ccc1C(=O)Nc1cccc2cccnc12

Standard InChI:  InChI=1S/C26H21N3O4/c1-33-20-13-17(29-25(31)21-15-7-8-16(12-15)22(21)26(29)32)9-10-18(20)24(30)28-19-6-2-4-14-5-3-11-27-23(14)19/h2-11,13,15-16,21-22H,12H2,1H3,(H,28,30)/t15-,16+,21-,22+

Standard InChI Key:  KJEOBZFTMXXHTJ-NLZGTENKSA-N

Alternative Forms

1. Parent:

   

   ALA559383

   ---

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: 439.47

Molecular Weight (Monoisotopic): 439.1532

AlogP: 3.81

#Rotatable Bonds: 4

Polar Surface Area: 88.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.93

CX Basic pKa: 3.41

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.26

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