ID: ALA3400478

Max Phase: Preclinical

Molecular Formula: C16H11N3OS2

Molecular Weight: 325.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(c1ccc2sccc2c1)c1nc(=O)c2cccnc2s1

Standard InChI:  InChI=1S/C16H11N3OS2/c1-19(11-4-5-13-10(9-11)6-8-21-13)16-18-14(20)12-3-2-7-17-15(12)22-16/h2-9H,1H3

Standard InChI Key:  HTMKPWIPYFDLQG-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: 325.42

Molecular Weight (Monoisotopic): 325.0344

AlogP: 4.03

#Rotatable Bonds: 2

Polar Surface Area: 46.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.01

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -1.85

References

1. Inami H, Shishikura J, Yasunaga T, Ohno K, Yamashita H, Kato K, Sakamoto S..  (2015)  Synthesis, structure-activity relationships, and anticonvulsant activities of 2-amino-4H-pyrido[3,2-e][1,3]thiazin-4-one derivatives as orally active AMPA receptor antagonists.,  23  (8): [PMID:25792143] [10.1016/j.bmc.2015.02.033]

Source

Source(1):

• Scientific Literature