ID: ALA550093

Max Phase: Preclinical

Molecular Formula: C22H16F2N2O3

Molecular Weight: 394.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(F)cc1F)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1

Standard InChI:  InChI=1S/C22H16F2N2O3/c23-14-5-8-17(16(24)10-14)25-20(27)11-3-6-15(7-4-11)26-21(28)18-12-1-2-13(9-12)19(18)22(26)29/h1-8,10,12-13,18-19H,9H2,(H,25,27)/t12-,13+,18-,19+

Standard InChI Key:  IJXYJLXPIWULHK-QXUMQBBKSA-N

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

Properties

Molecular Weight: 394.38

Molecular Weight (Monoisotopic): 394.1129

AlogP: 3.53

#Rotatable Bonds: 3

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -1.50

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