ID: ALA475007

Max Phase: Preclinical

Molecular Formula: C19H19N3O7S

Molecular Weight: 433.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)c(OC)c1OC

Standard InChI:  InChI=1S/C19H19N3O7S/c1-27-13-9-8-11(17(28-2)18(13)29-3)10-20-21-19(24)15-16(23)12-6-4-5-7-14(12)30(25,26)22-15/h4-10,22-23H,1-3H3,(H,21,24)/b20-10+

Standard InChI Key:  YQEJCDYTAIKZHV-KEBDBYFISA-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: 433.44

Molecular Weight (Monoisotopic): 433.0944

AlogP: 1.38

#Rotatable Bonds: 6

Polar Surface Area: 135.55

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.84

CX Basic pKa: 0.51

CX LogP: 0.81

CX LogD: -1.64

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -0.83

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