N-(4-(1H-tetrazol-1-yl)phenyl)-2-(1-phenyl-1H-tetrazol-5-ylthio)acetamide

ID: ALA224803

Chembl Id: CHEMBL224803

PubChem CID: 1018414

Max Phase: Preclinical

Molecular Formula: C16H13N9OS

Molecular Weight: 379.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(-n2cnnn2)cc1

Standard InChI:  InChI=1S/C16H13N9OS/c26-15(18-12-6-8-13(9-7-12)24-11-17-20-22-24)10-27-16-19-21-23-25(16)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,18,26)

Standard InChI Key:  ZTNUWMUPCOSOKU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA224803

   2-(1-phenyltetrazol-5-yl)sulfanyl-N-[4-(tetrazol-1-yl)phenyl]acetamide

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

Calculated Properties

Molecular Weight: 379.41

Molecular Weight (Monoisotopic): 379.0964

AlogP: 1.37

#Rotatable Bonds: 6

Polar Surface Area: 116.30

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -3.36

References

1. Desai PV, Patny A, Sabnis Y, Tekwani B, Gut J, Rosenthal P, Srivastava A, Avery M..  (2004)  Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database.,  47  (26): [PMID:15588096] [10.1021/jm0493717]

Source

Source(1):

• Scientific Literature