Diethyl-methyl-(2-nitro-benzyl)-ammonium chloride

ID: ALA418342

Chembl Id: CHEMBL418342

PubChem CID: 10729957

Max Phase: Preclinical

Molecular Formula: C12H19ClN2O2

Molecular Weight: 223.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[N+](C)(CC)Cc1ccccc1[N+](=O)[O-].[Cl-]

Standard InChI:  InChI=1S/C12H19N2O2.ClH/c1-4-14(3,5-2)10-11-8-6-7-9-12(11)13(15)16;/h6-9H,4-5,10H2,1-3H3;1H/q+1;/p-1

Standard InChI Key:  ZQSNDMPOZGWDAY-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: 223.30

Molecular Weight (Monoisotopic): 223.1441

AlogP: 2.58

#Rotatable Bonds: 5

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: 1

Heavy Atoms: 16

QED Weighted: 0.44

Np Likeness Score: -0.70

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