ID: ALA2417859

Max Phase: Preclinical

Molecular Formula: C17H15N5O5S

Molecular Weight: 401.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CNC(=O)c1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C17H15N5O5S/c23-15(24)10-18-16(25)12-3-5-13(6-4-12)20-17(28)21-19-9-11-1-7-14(8-2-11)22(26)27/h1-9H,10H2,(H,18,25)(H,23,24)(H2,20,21,28)/b19-9+

Standard InChI Key:  KGEWIJKDMPOACG-DJKKODMXSA-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: 401.40

Molecular Weight (Monoisotopic): 401.0794

AlogP: 1.73

#Rotatable Bonds: 7

Polar Surface Area: 145.96

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.40

CX Basic pKa: 1.31

CX LogP: 2.40

CX LogD: -1.00

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.24

Np Likeness Score: -1.90

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