ID: ALA2417863

Max Phase: Preclinical

Molecular Formula: C18H17ClN4O3S

Molecular Weight: 404.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\NC(=S)Nc1ccc(C(=O)NCC(=O)O)cc1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H17ClN4O3S/c1-11(12-2-6-14(19)7-3-12)22-23-18(27)21-15-8-4-13(5-9-15)17(26)20-10-16(24)25/h2-9H,10H2,1H3,(H,20,26)(H,24,25)(H2,21,23,27)/b22-11+

Standard InChI Key:  ACJOFTPGKJJXDP-SSDVNMTOSA-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: 404.88

Molecular Weight (Monoisotopic): 404.0710

AlogP: 2.87

#Rotatable Bonds: 6

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: 3.40

CX Basic pKa: 1.42

CX LogP: 2.79

CX LogD: -0.50

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.34

Np Likeness Score: -1.67

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