ID: ALA471952

Max Phase: Preclinical

Molecular Formula: C17H15N3O6S

Molecular Weight: 389.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)cc1O

Standard InChI:  InChI=1S/C17H15N3O6S/c1-26-13-7-6-10(8-12(13)21)9-18-19-17(23)15-16(22)11-4-2-3-5-14(11)27(24,25)20-15/h2-9,20-22H,1H3,(H,19,23)/b18-9+

Standard InChI Key:  SVAUMCOPAJLJMO-GIJQJNRQSA-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: 389.39

Molecular Weight (Monoisotopic): 389.0682

AlogP: 1.07

#Rotatable Bonds: 4

Polar Surface Area: 137.32

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.96

CX Basic pKa: 0.94

CX LogP: 0.82

CX LogD: -1.55

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.46

Np Likeness Score: -0.85

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