Bis-(2-bromo-ethyl)-methyl-amine

ID: ALA12384

Chembl Id: CHEMBL12384

Cas Number: 4275-17-6

PubChem CID: 20269

Max Phase: Preclinical

Molecular Formula: C5H11Br2N

Molecular Weight: 244.96

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(CCBr)CCBr

Standard InChI:  InChI=1S/C5H11Br2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3

Standard InChI Key:  WJZGRGFVSRMXQX-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

CHO-AA8 (574 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
UV4 (255 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EMT6 (738 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 244.96Molecular Weight (Monoisotopic): 242.9258AlogP: 1.71#Rotatable Bonds: 4
Polar Surface Area: 3.24Molecular Species: NEUTRALHBA: 1HBD:
#RO5 Violations: HBA (Lipinski): 1HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.40CX LogP: 1.89CX LogD: 1.85
Aromatic Rings: Heavy Atoms: 8QED Weighted: 0.68Np Likeness Score: -0.64

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]

Source