ID: ALA2323236

Max Phase: Preclinical

Molecular Formula: C22H18N4O4S

Molecular Weight: 434.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2nc(NC(=O)CNC(=O)c3ccc(=O)n(-c4ccccc4)c3)sc2c1

Standard InChI:  InChI=1S/C22H18N4O4S/c1-30-16-8-9-17-18(11-16)31-22(24-17)25-19(27)12-23-21(29)14-7-10-20(28)26(13-14)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,23,29)(H,24,25,27)

Standard InChI Key:  UGPBQXSUWKGYGK-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: 434.48

Molecular Weight (Monoisotopic): 434.1049

AlogP: 2.82

#Rotatable Bonds: 6

Polar Surface Area: 102.32

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.77

CX Basic pKa:

CX LogP: 2.33

CX LogD: 2.19

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -2.05

References

1. Wang X, Moon J, Dodge ME, Pan X, Zhang L, Hanson JM, Tuladhar R, Ma Z, Shi H, Williams NS, Amatruda JF, Carroll TJ, Lum L, Chen C..  (2013)  The development of highly potent inhibitors for porcupine.,  56  (6): [PMID:23477365] [10.1021/jm400159c]

2. Ho SY, Keller TH..  (2015)  The use of porcupine inhibitors to target Wnt-driven cancers.,  25  (23): [PMID:26522946] [10.1016/j.bmcl.2015.10.032]

Source

Source(1):

• Scientific Literature