ID: ALA2203687

Max Phase: Preclinical

Molecular Formula: C18H20N2O2S

Molecular Weight: 328.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCc1ccccc1)C(=O)c1csc2c1CCC/C2=N/O

Standard InChI:  InChI=1S/C18H20N2O2S/c1-20(11-10-13-6-3-2-4-7-13)18(21)15-12-23-17-14(15)8-5-9-16(17)19-22/h2-4,6-7,12,22H,5,8-11H2,1H3/b19-16-

Standard InChI Key:  KXPZPVGFKMRGMA-MNDPQUGUSA-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: 328.44

Molecular Weight (Monoisotopic): 328.1245

AlogP: 3.58

#Rotatable Bonds: 4

Polar Surface Area: 52.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.10

CX Basic pKa:

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -1.03

References

1. Zhou L, Kawate T, Liu X, Kim YB, Zhao Y, Feng G, Banerji J, Nash H, Whitehurst C, Jindal S, Siddiqui A, Seed B, Wolfe JL..  (2012)  STAT6 phosphorylation inhibitors block eotaxin-3 secretion in bronchial epithelial cells.,  20  (2): [PMID:22217933] [10.1016/j.bmc.2011.12.006]

Source

Source(1):

• Scientific Literature