1,3-Dimethyl carbethoxy triazene (DMC)

ID: ALA84852

Chembl Id: CHEMBL84852

Cas Number: 88211-12-5

PubChem CID: 100823

Max Phase: Preclinical

Molecular Formula: C5H11N3O2

Molecular Weight: 145.16

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 1,3-Dimethyl Carbethoxy Triazene(Dmc) | ethyl N-methyl-N-(methyldiazenyl)carbamate|88211-12-5|1,3-Dimethyl-3-carbethoxytriazene|Z3EGN2VBE5|2-Triazene-1-carboxylic acid, 1-methyl-, ethyl ester|NSC-378855|NSC378855|NSC 378855|UNII-Z3EGN2VBE5|CHEMBL84852|1,3-Dimethyl carbethoxy triazene(DMC)|2-Triazene-1-carboxylic acid, ethyl ester|ETHYL 1,3-DIMETHYL-2-TRIAZENE-1-CARBOXYLATE|2-Triazene-1-carboxylic acid, 1,3-dimethyl-, ethyl ester

Canonical SMILES:  CCOC(=O)N(C)/N=N\C

Standard InChI:  InChI=1S/C5H11N3O2/c1-4-10-5(9)8(3)7-6-2/h4H2,1-3H3/b7-6-

Standard InChI Key:  GESXCZVUZIBFRC-SREVYHEPSA-N

Alternative Forms

1. Parent:

   

   ALA84852

   ethyl N-methyl-N-(methyldiazenyl)carbamate

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: 145.16

Molecular Weight (Monoisotopic): 145.0851

AlogP: 1.07

#Rotatable Bonds: 2

Polar Surface Area: 54.26

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.02

CX LogD: 1.02

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.43

Np Likeness Score: -0.79

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