ID: ALA551249

Max Phase: Preclinical

Molecular Formula: C22H17BrN2O3

Molecular Weight: 437.29

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H17BrN2O3/c23-15-5-7-16(8-6-15)24-20(26)12-3-9-17(10-4-12)25-21(27)18-13-1-2-14(11-13)19(18)22(25)28/h1-10,13-14,18-19H,11H2,(H,24,26)/t13-,14+,18-,19+

Standard InChI Key:  WZTDVYLUJJBAFN-SLDRDFCHSA-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: 437.29

Molecular Weight (Monoisotopic): 436.0423

AlogP: 4.01

#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: 3.56

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.58

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]

2. Narwal M, Venkannagari H, Lehtiö L..  (2012)  Structural basis of selective inhibition of human tankyrases.,  55  (3): [PMID:22233320] [10.1021/jm201510p]

Source

Source(1):

• Scientific Literature