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Bis-(2-chloro-propyl)-methyl-amine ID: ALA12203
Chembl Id: CHEMBL12203
PubChem CID: 58237
Max Phase: Preclinical
Molecular Formula: C7H15Cl2N
Molecular Weight: 184.11
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(Cl)CN(C)CC(C)Cl
Standard InChI: InChI=1S/C7H15Cl2N/c1-6(8)4-10(3)5-7(2)9/h6-7H,4-5H2,1-3H3
Standard InChI Key: IUJRYJPRTQOEPQ-UHFFFAOYSA-N
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: 184.11Molecular Weight (Monoisotopic): 183.0582AlogP: 2.17#Rotatable Bonds: 4Polar Surface Area: 3.24Molecular Species: NEUTRALHBA: 1HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 1HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 6.68CX LogP: 2.35CX LogD: 2.28Aromatic Rings: ┄Heavy Atoms: 10QED Weighted: 0.60Np Likeness Score: -0.60
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 ]