ID: ALA2417866

Max Phase: Preclinical

Molecular Formula: C19H18N4O3S

Molecular Weight: 382.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CNC(=O)c1ccc(NC(=S)N/N=C2/CCc3ccccc32)cc1

Standard InChI:  InChI=1S/C19H18N4O3S/c24-17(25)11-20-18(26)13-5-8-14(9-6-13)21-19(27)23-22-16-10-7-12-3-1-2-4-15(12)16/h1-6,8-9H,7,10-11H2,(H,20,26)(H,24,25)(H2,21,23,27)/b22-16-

Standard InChI Key:  WYFBQFDTUFAXGP-JWGURIENSA-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: 382.45

Molecular Weight (Monoisotopic): 382.1100

AlogP: 2.14

#Rotatable Bonds: 5

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: 3.41

CX Basic pKa: 1.80

CX LogP: 2.44

CX LogD: -0.79

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -1.32

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