2lambda~5~-triaz-1-yne

ID: ALA186537

Chembl Id: CHEMBL186537

Cas Number: 7782-79-8

PubChem CID: 24530

Max Phase: Preclinical

Molecular Formula: HN3

Molecular Weight: 43.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [N-]=[N+]=N

Standard InChI:  InChI=1S/HN3/c1-3-2/h1H

Standard InChI Key:  JUINSXZKUKVTMD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA186537

   Hydrazoic acid

2. Alternative Forms:

   

   ALA186537

   Sodium azide, BioXtra

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: 43.03

Molecular Weight (Monoisotopic): 43.0170

AlogP: 0.88

#Rotatable Bonds: ┄

Polar Surface Area: 60.25

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.09

CX Basic pKa: ┄

CX LogP: 0.08

CX LogD: -0.15

Aromatic Rings: ┄

Heavy Atoms: 3

QED Weighted: 0.24

Np Likeness Score: 0.80

References

1. Innocenti A, Zimmerman S, Ferry JG, Scozzafava A, Supuran CT..  (2004)  Carbonic anhydrase inhibitors. Inhibition of the beta-class enzyme from the methanoarchaeon Methanobacterium thermoautotrophicum (Cab) with anions.,  14  (17): [PMID:15357993] [10.1016/j.bmcl.2004.06.073]

2. Innocenti A, Lehtonen JM, Parkkila S, Scozzafava A, Supuran CT..  (2004)  Carbonic anhydrase inhibitors. Inhibition of the newly isolated murine isozyme XIII with anions.,  14  (21): [PMID:15454240] [10.1016/j.bmcl.2004.07.086]

3. Innocenti A, Firnges MA, Antel J, Wurl M, Scozzafava A, Supuran CT..  (2004)  Carbonic anhydrase inhibitors: inhibition of the membrane-bound human isozyme IV with anions.,  14  (23): [PMID:15501038] [10.1016/j.bmcl.2004.09.063]

4. Vullo D, Ruusuvuori E, Kaila K, Scozzafava A, Supuran CT..  (2006)  Carbonic anhydrase inhibitors: inhibition of the cytosolic human isozyme VII with anions.,  16  (12): [PMID:16621537] [10.1016/j.bmcl.2006.03.078]

5. Chen W, Huang YJ, Gundala SR, Yang H, Li M, Tai PC, Wang B..  (2010)  The first low microM SecA inhibitors.,  18  (4): [PMID:20096592] [10.1016/j.bmc.2009.12.074]

6. Bertucci A, Innocenti A, Scozzafava A, Tambutté S, Zoccola D, Supuran CT..  (2011)  Carbonic anhydrase inhibitors. Inhibition studies with anions and sulfonamides of a new cytosolic enzyme from the scleractinian coral Stylophora pistillata.,  21  (2): [PMID:21208801] [10.1016/j.bmcl.2010.11.124]

Source

Source(1):

• Scientific Literature