ID: ALA577100

Max Phase: Preclinical

Molecular Formula: C16H14N2O2S

Molecular Weight: 298.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCN1C(=O)S/C(=C\c2cccc3ccccc23)C1=O

Standard InChI:  InChI=1S/C16H14N2O2S/c17-8-9-18-15(19)14(21-16(18)20)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,10H,8-9,17H2/b14-10-

Standard InChI Key:  FCSZHKPGQJRTSN-UVTDQMKNSA-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: 298.37

Molecular Weight (Monoisotopic): 298.0776

AlogP: 2.83

#Rotatable Bonds: 3

Polar Surface Area: 63.40

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.14

CX LogP: 2.27

CX LogD: 0.54

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.89

Np Likeness Score: -1.48

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