1,3-Dimethyl acetyl triazene (DMA)

ID: ALA316041

Chembl Id: CHEMBL316041

Cas Number: 87031-64-9

PubChem CID: 100822

Max Phase: Preclinical

Molecular Formula: C4H9N3O

Molecular Weight: 115.14

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 1,3-Dimethyl Acetyl Triazene(Dma) | 1,3-Dimethyl-3-acetyltriazene|87031-64-9|NSC-378854|N-methyl-N-(methyldiazenyl)acetamide|3-Acetyl-1,3-dimethyltriazene|NSC378854|NSC 378854|MH2XX32BVA|CHEMBL316041|1,3-Dimethyl acetyl triazene(DMA)|1-Triazene, 3-acetyl-1,3-dimethyl-|1-(1,3-Dimethyl-2-triazen-1-yl)ethanone|Ethanone, 1-(1,3-dimethyl-2-triazen-1-yl)-

Canonical SMILES:  C/N=N\N(C)C(C)=O

Standard InChI:  InChI=1S/C4H9N3O/c1-4(8)7(3)6-5-2/h1-3H3/b6-5-

Standard InChI Key:  SQENJUQJJQSJMP-WAYWQWQTSA-N

Alternative Forms

1. Parent:

   

   ALA316041

   N-methyl-N-(methyldiazenyl)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: 115.14

Molecular Weight (Monoisotopic): 115.0746

AlogP: 0.46

#Rotatable Bonds: 1

Polar Surface Area: 45.03

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.29

CX LogP: 0.04

CX LogD: 0.04

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.36

Np Likeness Score: -0.47

References

1. Smith RH, Scudiero DA, Michejda CJ..  (1990)  1,3-Dialkyl-3-acyltriazenes, a novel class of antineoplastic alkylating agents.,  33  (9): [PMID:2391696] [10.1021/jm00171a036]

Source

Source(1):

• Scientific Literature