ID: ALA3613997

Max Phase: Preclinical

Molecular Formula: C11H15KOS2

Molecular Weight: 228.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  S=C([S-])O[C@@H]1C[C@@H]2C[C@@H]1[C@H]1CCC[C@@H]21.[K+]

Standard InChI:  InChI=1S/C11H16OS2.K/c13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8;/h6-10H,1-5H2,(H,13,14);/q;+1/p-1/t6-,7-,8-,9+,10+;/m0./s1

Standard InChI Key:  IGULCCCBGBDZKQ-RUEMXKLUSA-M

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: 228.38

Molecular Weight (Monoisotopic): 228.0643

AlogP: 3.04

#Rotatable Bonds: 1

Polar Surface Area: 9.23

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.13

CX Basic pKa:

CX LogP: 3.90

CX LogD: 2.75

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.55

Np Likeness Score: 1.21

References

1. Li YL, Qi XY, Jiang H, Deng XD, Dong YP, Ding TB, Zhou L, Men P, Chu Y, Wang RX, Jiang XC, Ye DY..  (2015)  Discovery, synthesis and biological evaluation of 2-(4-(N-phenethylsulfamoyl)phenoxy)acetamides (SAPAs) as novel sphingomyelin synthase 1 inhibitors.,  23  (18): [PMID:26314925] [10.1016/j.bmc.2015.07.060]

Source

Source(1):

• Scientific Literature