Bis-(2-chloro-ethyl)-methyl-(3-methyl-2-nitro-benzyl)-ammonium chloride

ID: ALA12048

Chembl Id: CHEMBL12048

PubChem CID: 377474

Max Phase: Preclinical

Molecular Formula: C13H19Cl3N2O2

Molecular Weight: 306.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C[N+](C)(CCCl)CCCl)c1[N+](=O)[O-].[Cl-]

Standard InChI:  InChI=1S/C13H19Cl2N2O2.ClH/c1-11-4-3-5-12(13(11)16(18)19)10-17(2,8-6-14)9-7-15;/h3-5H,6-10H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  OCZXJFKIICRYLZ-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: 306.21

Molecular Weight (Monoisotopic): 305.0818

AlogP: 3.33

#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: 1

Heavy Atoms: 19

QED Weighted: 0.34

Np Likeness Score: -0.52

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