ID: ALA2417867

Max Phase: Preclinical

Molecular Formula: C19H16N4O4S

Molecular Weight: 396.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CNC(=O)c1ccc(NC(=S)N/N=C2/CC(=O)c3ccccc32)cc1

Standard InChI:  InChI=1S/C19H16N4O4S/c24-16-9-15(13-3-1-2-4-14(13)16)22-23-19(28)21-12-7-5-11(6-8-12)18(27)20-10-17(25)26/h1-8H,9-10H2,(H,20,27)(H,25,26)(H2,21,23,28)/b22-15-

Standard InChI Key:  DLQJENHDIGVBJV-JCMHNJIXSA-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: 396.43

Molecular Weight (Monoisotopic): 396.0892

AlogP: 1.78

#Rotatable Bonds: 5

Polar Surface Area: 119.89

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.40

CX Basic pKa: 0.98

CX LogP: 1.98

CX LogD: -1.43

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -1.02

References

1. El-Sharief MA, Abbas SY, El-Bayouki KA, El-Bayouki KA, El-Gammal EW..  (2013)  Synthesis of thiosemicarbazones derived from N-(4-hippuric acid)thiosemicarbazide and different carbonyl compounds as antimicrobial agents.,  67  [PMID:23871906] [10.1016/j.ejmech.2013.06.031]

Source

Source(1):

• Scientific Literature