ID: ALA3249179

Max Phase: Preclinical

Molecular Formula: C18H20BrN

Molecular Weight: 249.36

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Br.c1ccc([C@@H]2c3ccccc3[C@@H]3CCNC[C@H]23)cc1

Standard InChI:  InChI=1S/C18H19N.BrH/c1-2-6-13(7-3-1)18-16-9-5-4-8-14(16)15-10-11-19-12-17(15)18;/h1-9,15,17-19H,10-12H2;1H/t15-,17-,18+;/m0./s1

Standard InChI Key:  WNEMIFFVIDUJMK-TZQBAMPOSA-N

Associated Targets(non-human)

Heart 171 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Canis familiaris 36305 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

Properties

Molecular Weight: 249.36Molecular Weight (Monoisotopic): 249.1517AlogP: 3.53#Rotatable Bonds: 1
Polar Surface Area: 12.03Molecular Species: BASEHBA: 1HBD: 1
#RO5 Violations: 0HBA (Lipinski): 1HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 10.23CX LogP: 3.47CX LogD: 0.78
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.82Np Likeness Score: 0.35

References

1. Ellefson CR, Woo CM, Cusic JW..  (1978)  Synthesis and antiarrhythmic activity of 2-dialkylaminoalkyl-9-phenyl-1H-indeno[2,1-c]pyridine derivatives.,  21  (4): [PMID:650662] [10.1021/jm00202a005]

Source