ID: ALA1915009

Max Phase: Preclinical

Molecular Formula: C10H8N4O4S

Molecular Weight: 280.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=O)C(c2ccc(C3NC(=O)NC3=O)s2)N1

Standard InChI:  InChI=1S/C10H8N4O4S/c15-7-5(11-9(17)13-7)3-1-2-4(19-3)6-8(16)14-10(18)12-6/h1-2,5-6H,(H2,11,13,15,17)(H2,12,14,16,18)

Standard InChI Key:  GDXBIXFUQNEBQP-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: 280.27

Molecular Weight (Monoisotopic): 280.0266

AlogP: -0.49

#Rotatable Bonds: 2

Polar Surface Area: 116.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.27

CX Basic pKa:

CX LogP: -0.96

CX LogD: -1.01

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.55

Np Likeness Score: -0.51

References

1. Ahmed SK, Etoga JL, Patel SA, Bridges RJ, Thompson CM..  (2011)  Use of the hydantoin isostere to produce inhibitors showing selectivity toward the vesicular glutamate transporter versus the obligate exchange transporter system x(c)(-).,  21  (14): [PMID:21669531] [10.1016/j.bmcl.2011.05.018]

Source

Source(1):

• Scientific Literature