ID: ALA2417864

Max Phase: Preclinical

Molecular Formula: C23H20N4O3S

Molecular Weight: 432.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CNC(=O)c1ccc(NC(=S)NN=C(c2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C23H20N4O3S/c28-20(29)15-24-22(30)18-11-13-19(14-12-18)25-23(31)27-26-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H,15H2,(H,24,30)(H,28,29)(H2,25,27,31)

Standard InChI Key:  NYRQMBFXUXOSPH-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: 432.51

Molecular Weight (Monoisotopic): 432.1256

AlogP: 3.24

#Rotatable Bonds: 7

Polar Surface Area: 102.82

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.42

CX Basic pKa: 2.02

CX LogP: 4.01

CX LogD: 0.80

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.26

Np Likeness Score: -1.19

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