ID: ALA512360

Max Phase: Preclinical

Molecular Formula: C16H13N3O6S

Molecular Weight: 375.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N/N=C/c1ccc(O)cc1O)C1=C(O)c2ccccc2S(=O)(=O)N1

Standard InChI:  InChI=1S/C16H13N3O6S/c20-10-6-5-9(12(21)7-10)8-17-18-16(23)14-15(22)11-3-1-2-4-13(11)26(24,25)19-14/h1-8,19-22H,(H,18,23)/b17-8+

Standard InChI Key:  XEDDISREABCSLN-CAOOACKPSA-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: 375.36

Molecular Weight (Monoisotopic): 375.0525

AlogP: 0.77

#Rotatable Bonds: 3

Polar Surface Area: 148.32

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.00

CX Basic pKa: 0.50

CX LogP: 0.68

CX LogD: -1.69

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: -0.82

References

1. Zia-ur-Rehman M, Choudary JA, Elsegood MR, Siddiqui HL, Khan KM..  (2009)  A facile synthesis of novel biologically active 4-hydroxy-N'-(benzylidene)-2H-benzo[e][1,2]thiazine-3-carbohydrazide 1,1-dioxides.,  44  (3): [PMID:18804313] [10.1016/j.ejmech.2008.08.002]

Source

Source(1):

• Scientific Literature