1-(2-chloroethyl)-3-methyl-3-carbethoxy triazene (CMC)

ID: ALA87938

Chembl Id: CHEMBL87938

Cas Number: 113274-29-6

PubChem CID: 354113

Max Phase: Preclinical

Molecular Formula: C6H12ClN3O2

Molecular Weight: 193.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)N(C)/N=N\CCCl

Standard InChI:  InChI=1S/C6H12ClN3O2/c1-3-12-6(11)10(2)9-8-5-4-7/h3-5H2,1-2H3/b9-8-

Standard InChI Key:  USWACFKAYKLOCN-HJWRWDBZSA-N

Alternative Forms

1. Parent:

   

   ALA87938

   1-(2-Chloroethyl)-3-methyl-3-carbethoxytriazene

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: 193.63

Molecular Weight (Monoisotopic): 193.0618

AlogP: 1.68

#Rotatable Bonds: 4

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: 1.68

CX LogD: 1.68

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.39

Np Likeness Score: -0.67

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