ID: ALA201059

Max Phase: Preclinical

Molecular Formula: C21H17NO4S

Molecular Weight: 379.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCc1csc2nc(O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12

Standard InChI:  InChI=1S/C21H17NO4S/c1-25-11-14-12-27-21-18(14)19(23)17(20(24)22-21)13-6-5-9-16(10-13)26-15-7-3-2-4-8-15/h2-10,12H,11H2,1H3,(H2,22,23,24)

Standard InChI Key:  ACKNMTGYIUUOPJ-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: 379.44

Molecular Weight (Monoisotopic): 379.0878

AlogP: 5.31

#Rotatable Bonds: 5

Polar Surface Area: 71.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.45

CX Basic pKa:

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -0.60

References

1. Buchstaller HP, Siebert CD, Steinmetz R, Frank I, Berger ML, Gottschlich R, Leibrock J, Krug M, Steinhilber D, Noe CR..  (2006)  Synthesis of thieno[2,3-b]pyridinones acting as cytoprotectants and as inhibitors of [3H]glycine binding to the N-methyl-D-aspartate (NMDA) receptor.,  49  (3): [PMID:16451052] [10.1021/jm0503493]

Source

Source(1):

• Scientific Literature