ID: ALA2417856

Max Phase: Preclinical

Molecular Formula: C17H15BrN4O3S

Molecular Weight: 435.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CNC(=O)c1ccc(NC(=S)N/N=C/c2cccc(Br)c2)cc1

Standard InChI:  InChI=1S/C17H15BrN4O3S/c18-13-3-1-2-11(8-13)9-20-22-17(26)21-14-6-4-12(5-7-14)16(25)19-10-15(23)24/h1-9H,10H2,(H,19,25)(H,23,24)(H2,21,22,26)/b20-9+

Standard InChI Key:  CGYKNEWDMMPRSP-AWQFTUOYSA-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: 435.30

Molecular Weight (Monoisotopic): 434.0048

AlogP: 2.58

#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: 1.56

CX LogP: 3.07

CX LogD: -0.18

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.32

Np Likeness Score: -1.86

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