2-((4-lsopropyl-4H-1,2,4-triazol-3-yl)thio)-1-(3-nitrophenyl)ethanone

ID: ALA4797796

Chembl Id: CHEMBL4797796

PubChem CID: 162674727

Max Phase: Preclinical

Molecular Formula: C13H14N4O3S

Molecular Weight: 306.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1cnnc1SCC(=O)c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C13H14N4O3S/c1-9(2)16-8-14-15-13(16)21-7-12(18)10-4-3-5-11(6-10)17(19)20/h3-6,8-9H,7H2,1-2H3

Standard InChI Key:  ZXFWORNNONDBMV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4797796

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 306.35

Molecular Weight (Monoisotopic): 306.0787

AlogP: 2.74

#Rotatable Bonds: 6

Polar Surface Area: 90.92

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.99

CX Basic pKa: 1.70

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.35

Np Likeness Score: -2.67

References

1. Fonović UP,Knez D,Hrast M,Zidar N,Proj M,Gobec S,Kos J.  (2020)  Structure-activity relationships of triazole-benzodioxine inhibitors of cathepsin X.,  193  [PMID:32208223] [10.1016/j.ejmech.2020.112218]

Source

Source(1):

• Scientific Literature