1-(2-chloroethyl)-3-methyl-3-acetyl triazene (CMA)

ID: ALA87240

Chembl Id: CHEMBL87240

Cas Number: 113274-30-9

PubChem CID: 354112

Max Phase: Preclinical

Molecular Formula: C5H10ClN3O

Molecular Weight: 163.61

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C5H10ClN3O/c1-5(10)9(2)8-7-4-3-6/h3-4H2,1-2H3/b8-7-

Standard InChI Key:  QEIMBUYAZCMEGX-FPLPWBNLSA-N

Alternative Forms

1. Parent:

   

   ALA87240

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

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: 163.61

Molecular Weight (Monoisotopic): 163.0512

AlogP: 1.07

#Rotatable Bonds: 3

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: ┄

CX LogP: 0.70

CX LogD: 0.70

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.35

Np Likeness Score: -0.40

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