Bis-(2-chloro-ethyl)-methyl-(8-nitro-naphthalen-1-ylmethyl)-ammonium chloride

ID: ALA12135

Chembl Id: CHEMBL12135

PubChem CID: 379487

Max Phase: Preclinical

Molecular Formula: C16H19Cl3N2O2

Molecular Weight: 342.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+](CCCl)(CCCl)Cc1cccc2cccc([N+](=O)[O-])c12.[Cl-]

Standard InChI:  InChI=1S/C16H19Cl2N2O2.ClH/c1-20(10-8-17,11-9-18)12-14-6-2-4-13-5-3-7-15(16(13)14)19(21)22;/h2-7H,8-12H2,1H3;1H/q+1;/p-1

Standard InChI Key:  KFVWZSYPJQKGDR-UHFFFAOYSA-M

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: 342.25

Molecular Weight (Monoisotopic): 341.0818

AlogP: 4.17

#Rotatable Bonds: 7

Polar Surface Area: 43.14

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.33

Np Likeness Score: -0.40

References

1. Tercel M, Wilson WR, Anderson RF, Denny WA..  (1996)  Hypoxia-selective antitumor agents. 12. Nitrobenzyl quaternary salts as bioreductive prodrugs of the alkylating agent mechlorethamine.,  39  (5): [PMID:8676343] [10.1021/jm9507791]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays