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3,5-Diethyl-2-methyl-5-phenyl-2,5-dihydro-1H-benzo[e][1,3]diazepine Malate

ID: ALA334060

Chembl Id: CHEMBL334060

PubChem CID: 14978294

Max Phase: Preclinical

Molecular Formula: C20H24N2

Molecular Weight: 292.43

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCC1=NC(CC)(c2ccccc2)c2ccccc2CN1C

Standard InChI:  InChI=1S/C20H24N2/c1-4-19-21-20(5-2,17-12-7-6-8-13-17)18-14-10-9-11-16(18)15-22(19)3/h6-14H,4-5,15H2,1-3H3

Standard InChI Key:  ZOZQNZQTFWPDPP-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

Scn5a Sodium channel protein type V alpha subunit (73 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cavia porcellus (23802 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

Calculated Properties

Molecular Weight: 292.43Molecular Weight (Monoisotopic): 292.1939AlogP: 4.59#Rotatable Bonds: 3
Polar Surface Area: 15.60Molecular Species: BASEHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.12CX LogP: 4.43CX LogD: 2.78
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.81Np Likeness Score: 0.08

References

1. Johnson RE, Baizman ER, Becker C, Bohnet EA, Bell RH, Birsner NC, Busacca CA, Carabateas PM, Chadwick CC, Gruett MD..  (1993)  4,5-Dihydro-1-phenyl-1H-2,4-benzodiazepines: novel antiarrhythmic agents.,  36  (22): [PMID:8230126] [10.1021/jm00074a017]

Source