ID: ALA3400483

Max Phase: Preclinical

Molecular Formula: C17H15N3O3S

Molecular Weight: 341.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(c1ccc2c(c1)OCCO2)c1nc(=O)c2cccnc2s1

Standard InChI:  InChI=1S/C17H15N3O3S/c1-2-20(11-5-6-13-14(10-11)23-9-8-22-13)17-19-15(21)12-4-3-7-18-16(12)24-17/h3-7,10H,2,8-9H2,1H3

Standard InChI Key:  JRGOGRAYSRKEKX-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: 341.39

Molecular Weight (Monoisotopic): 341.0834

AlogP: 2.98

#Rotatable Bonds: 3

Polar Surface Area: 64.55

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.01

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.36

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