ID: ALA1782840

Max Phase: Preclinical

Molecular Formula: C18H18N4O4S

Molecular Weight: 386.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C)c1ccc(N)cc1

Standard InChI:  InChI=1S/C18H18N4O4S/c1-11(12-7-9-13(19)10-8-12)20-21-18(24)16-17(23)14-5-3-4-6-15(14)27(25,26)22(16)2/h3-10,23H,19H2,1-2H3,(H,21,24)/b20-11+

Standard InChI Key:  BRFGIONWEOHBKF-RGVLZGJSSA-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: 386.43

Molecular Weight (Monoisotopic): 386.1049

AlogP: 1.67

#Rotatable Bonds: 3

Polar Surface Area: 125.09

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.33

CX Basic pKa: 3.55

CX LogP: 0.37

CX LogD: -1.49

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.42

Np Likeness Score: -1.05

References

1. Ahmad N, Zia-ur-Rehman M, Siddiqui HL, Ullah MF, Parvez M..  (2011)  Microwave assisted synthesis and structure-activity relationship of 4-hydroxy-N'-[1-phenylethylidene]-2H/2-methyl-1,2-benzothiazine-3-carbohydrazide 1,1-dioxides as anti-microbial agents.,  46  (6): [PMID:21470723] [10.1016/j.ejmech.2011.03.020]

Source

Source(1):

• Scientific Literature