ID: ALA199667

Max Phase: Preclinical

Molecular Formula: C21H17NO3S

Molecular Weight: 363.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1csc2nc(O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12

Standard InChI:  InChI=1S/C21H17NO3S/c1-2-13-12-26-21-18(13)19(23)17(20(24)22-21)14-7-6-10-16(11-14)25-15-8-4-3-5-9-15/h3-12H,2H2,1H3,(H2,22,23,24)

Standard InChI Key:  CYZKLLHNZJNLSB-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: 363.44

Molecular Weight (Monoisotopic): 363.0929

AlogP: 5.73

#Rotatable Bonds: 4

Polar Surface Area: 62.58

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.56

CX Basic pKa:

CX LogP: 6.09

CX LogD: 6.09

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -0.64

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