ID: ALA4457432

Max Phase: Preclinical

Molecular Formula: C16H13N3O4S2

Molecular Weight: 375.43

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)Oc1ccc(NC2=NC(=O)/C(=C\c3ccccc3)S2)cc1

Standard InChI:  InChI=1S/C16H13N3O4S2/c17-25(21,22)23-13-8-6-12(7-9-13)18-16-19-15(20)14(24-16)10-11-4-2-1-3-5-11/h1-10H,(H2,17,21,22)(H,18,19,20)/b14-10+

Standard InChI Key:  QXXNOQFTGLIZJJ-GXDHUFHOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 375.43

Molecular Weight (Monoisotopic): 375.0347

AlogP: 2.35

#Rotatable Bonds: 4

Polar Surface Area: 110.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.85

CX Basic pKa:

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -1.40

References

1. Zaraei SO, Abduelkarem AR, Anbar HS, Kobeissi S, Mohammad M, Ossama A, El-Gamal MI..  (2019)  Sulfamates in drug design and discovery: Pre-clinical and clinical investigations.,  179  [PMID:31255926] [10.1016/j.ejmech.2019.06.052]

Source

Source(1):

• Scientific Literature