ID: ALA416524

Max Phase: Preclinical

Molecular Formula: C13H19Cl3N2O3

Molecular Weight: 322.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc([N+](=O)[O-])c(C[N+](C)(CCCl)CCCl)c1.[Cl-]

Standard InChI:  InChI=1S/C13H19Cl2N2O3.ClH/c1-17(7-5-14,8-6-15)10-11-9-12(20-2)3-4-13(11)16(18)19;/h3-4,9H,5-8,10H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  GZUCUFHHIVTWDB-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

Properties

Molecular Weight: 322.21

Molecular Weight (Monoisotopic): 321.0767

AlogP: 3.03

#Rotatable Bonds: 8

Polar Surface Area: 52.37

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.32

Np Likeness Score: -0.50

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