ID: ALA3623875

Max Phase: Preclinical

Molecular Formula: C22H17N5O2

Molecular Weight: 383.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(-c2ccc(OC(=O)Nc3ccc(-c4cnccn4)cn3)cc2)ccn1

Standard InChI:  InChI=1S/C22H17N5O2/c1-15-12-17(8-9-24-15)16-2-5-19(6-3-16)29-22(28)27-21-7-4-18(13-26-21)20-14-23-10-11-25-20/h2-14H,1H3,(H,26,27,28)

Standard InChI Key:  AQUPHPLXUVSULY-UHFFFAOYSA-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: 383.41

Molecular Weight (Monoisotopic): 383.1382

AlogP: 4.52

#Rotatable Bonds: 4

Polar Surface Area: 89.89

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.76

CX Basic pKa: 5.84

CX LogP: 3.02

CX LogD: 3.01

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.20

References

1. Dong Y, Li K, Xu Z, Ma H, Zheng J, Hu Z, He S, Wu Y, Sun Z, Luo L, Li J, Zhang H, Zhang X..  (2015)  Exploration of the linkage elements of porcupine antagonists led to potent Wnt signaling pathway inhibitors.,  23  (21): [PMID:26455655] [10.1016/j.bmc.2015.09.048]

Source

Source(1):

• Scientific Literature