ID: ALA568808

Max Phase: Preclinical

Molecular Formula: C14H14N2O4S

Molecular Weight: 306.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCCO3)C1=O

Standard InChI:  InChI=1S/C14H14N2O4S/c15-3-4-16-13(17)12(21-14(16)18)8-9-1-2-10-11(7-9)20-6-5-19-10/h1-2,7-8H,3-6,15H2/b12-8-

Standard InChI Key:  PYMFMSPHPPOAIB-WQLSENKSSA-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: 306.34

Molecular Weight (Monoisotopic): 306.0674

AlogP: 1.45

#Rotatable Bonds: 3

Polar Surface Area: 81.86

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.14

CX LogP: 0.79

CX LogD: -0.94

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -1.34

References

1. Li Q, Al-Ayoubi A, Guo T, Zheng H, Sarkar A, Nguyen T, Eblen ST, Grant S, Kellogg GE, Zhang S..  (2009)  Structure-activity relationship (SAR) studies of 3-(2-amino-ethyl)-5-(4-ethoxy-benzylidene)-thiazolidine-2,4-dione: development of potential substrate-specific ERK1/2 inhibitors.,  19  (21): [PMID:19796943] [10.1016/j.bmcl.2009.09.057]

Source

Source(1):

• Scientific Literature