ID: ALA3400470

Max Phase: Preclinical

Molecular Formula: C15H13N3O2S

Molecular Weight: 299.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N(C)c2nc(=O)c3cccnc3s2)cc1

Standard InChI:  InChI=1S/C15H13N3O2S/c1-18(10-5-7-11(20-2)8-6-10)15-17-13(19)12-4-3-9-16-14(12)21-15/h3-9H,1-2H3

Standard InChI Key:  NDGNMOHOJLWFOD-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: 299.36

Molecular Weight (Monoisotopic): 299.0728

AlogP: 2.83

#Rotatable Bonds: 3

Polar Surface Area: 55.32

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.01

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -1.35

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