ID: ALA454419

Max Phase: Preclinical

Molecular Formula: C14H12N4O4S

Molecular Weight: 332.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cn1cnc2ccccc21)NC(O)c1ccc([N+](=O)[O-])s1

Standard InChI:  InChI=1S/C14H12N4O4S/c19-12(7-17-8-15-9-3-1-2-4-10(9)17)16-14(20)11-5-6-13(23-11)18(21)22/h1-6,8,14,20H,7H2,(H,16,19)

Standard InChI Key:  KCXWDZYHSXIASG-UHFFFAOYSA-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: 332.34

Molecular Weight (Monoisotopic): 332.0579

AlogP: 1.81

#Rotatable Bonds: 5

Polar Surface Area: 110.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.58

CX Basic pKa: 5.55

CX LogP: 1.76

CX LogD: 1.75

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.42

Np Likeness Score: -1.87

References

1. Saczewski F, Stencel A, Bieńczak AM, Langowska KA, Michaelis M, Werel W, Hałasa R, Reszka P, Bednarski PJ..  (2008)  Structure-activity relationships of novel heteroaryl-acrylonitriles as cytotoxic and antibacterial agents.,  43  (9): [PMID:18187237] [10.1016/j.ejmech.2007.11.017]

Source

Source(1):

• Scientific Literature