ID: ALA475177

Max Phase: Preclinical

Molecular Formula: C18H17N3O6S

Molecular Weight: 403.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)cc1OC

Standard InChI:  InChI=1S/C18H17N3O6S/c1-26-13-8-7-11(9-14(13)27-2)10-19-20-18(23)16-17(22)12-5-3-4-6-15(12)28(24,25)21-16/h3-10,21-22H,1-2H3,(H,20,23)/b19-10+

Standard InChI Key:  DUJLTSHSRLJEME-VXLYETTFSA-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: 403.42

Molecular Weight (Monoisotopic): 403.0838

AlogP: 1.37

#Rotatable Bonds: 5

Polar Surface Area: 126.32

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.96

CX Basic pKa: 1.01

CX LogP: 0.97

CX LogD: -1.40

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -1.02

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