1-(2-chloroethyl)-3-methyl-3-N-methylcarbamoyl triazene (CMM)

ID: ALA87769

Chembl Id: CHEMBL87769

Max Phase: Preclinical

Molecular Formula: C5H11ClN4O

Molecular Weight: 178.62

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C5H11ClN4O/c1-7-5(11)10(2)9-8-4-3-6/h3-4H2,1-2H3,(H,7,11)/b9-8-

Standard InChI Key:  CJLYVUNRUJYSGI-HJWRWDBZSA-N

Alternative Forms

1. Parent:

   

   ALA87769

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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: 178.62

Molecular Weight (Monoisotopic): 178.0621

AlogP: 0.86

#Rotatable Bonds: 3

Polar Surface Area: 57.06

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.59

CX LogD: 0.59

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.39

Np Likeness Score: -0.64

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