ID: ALA2417860

Max Phase: Preclinical

Molecular Formula: C18H18N4O3S

Molecular Weight: 370.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\NC(=S)Nc1ccc(C(=O)NCC(=O)O)cc1)c1ccccc1

Standard InChI:  InChI=1S/C18H18N4O3S/c1-12(13-5-3-2-4-6-13)21-22-18(26)20-15-9-7-14(8-10-15)17(25)19-11-16(23)24/h2-10H,11H2,1H3,(H,19,25)(H,23,24)(H2,20,22,26)/b21-12+

Standard InChI Key:  KITMGJWHNRHJPG-CIAFOILYSA-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: 370.43

Molecular Weight (Monoisotopic): 370.1100

AlogP: 2.21

#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: 3.41

CX Basic pKa: 1.90

CX LogP: 2.12

CX LogD: -1.10

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.35

Np Likeness Score: -1.55

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