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Bis-(2-chloro-ethyl)-(3,5-dinitro-benzyl)-methyl-ammonium chloride ID: ALA269616
Chembl Id: CHEMBL269616
PubChem CID: 376822
Max Phase: Preclinical
Molecular Formula: C12H16Cl3N3O4
Molecular Weight: 337.18
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[N+](CCCl)(CCCl)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.[Cl-]
Standard InChI: InChI=1S/C12H16Cl2N3O4.ClH/c1-17(4-2-13,5-3-14)9-10-6-11(15(18)19)8-12(7-10)16(20)21;/h6-8H,2-5,9H2,1H3;1H/q+1;/p-1
Standard InChI Key: WYCYANHYNKATSD-UHFFFAOYSA-M
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 337.18Molecular Weight (Monoisotopic): 336.0512AlogP: 2.93#Rotatable Bonds: 8Polar Surface Area: 86.28Molecular Species: ┄HBA: 4HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.32Np Likeness Score: -0.45
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 ]