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

ID: ALA550499

Chembl Id: CHEMBL550499

Max Phase: Preclinical

Molecular Formula: C25H20N4O3

Molecular Weight: 424.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1)Nc1cccc2cccnc12

Standard InChI:  InChI=1S/C25H20N4O3/c30-23-20-15-6-7-16(13-15)21(20)24(31)29(23)18-10-8-17(9-11-18)27-25(32)28-19-5-1-3-14-4-2-12-26-22(14)19/h1-12,15-16,20-21H,13H2,(H2,27,28,32)/t15-,16+,20-,21+

Standard InChI Key:  BPXAFNCWBAHOMU-LPTDTENNSA-N

Alternative Forms

1. Parent:

   

   ALA550499

   ---

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: 424.46

Molecular Weight (Monoisotopic): 424.1535

AlogP: 4.19

#Rotatable Bonds: 3

Polar Surface Area: 91.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.65

CX Basic pKa: 3.38

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -1.40

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