2-(Cycloocta-1,3-dien-2-yl)-2-hydroxyethylamine

ID: ALA3272445

Chembl Id: CHEMBL3272445

PubChem CID: 90677523

Max Phase: Preclinical

Molecular Formula: C10H18ClNO

Molecular Weight: 167.25

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.NCC(O)C1=C/CCCC/C=C\1

Standard InChI:  InChI=1S/C10H17NO.ClH/c11-8-10(12)9-6-4-2-1-3-5-7-9;/h4,6-7,10,12H,1-3,5,8,11H2;1H/b6-4-,9-7+;

Standard InChI Key:  FCAWTQTZJFENMX-DZJVOSCXSA-N

Associated Targets(non-human)

Vas deferens (44 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PNMT Phenylethanolamine N-methyltransferase (752 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: 167.25Molecular Weight (Monoisotopic): 167.1310AlogP: 1.36#Rotatable Bonds: 2
Polar Surface Area: 46.25Molecular Species: BASEHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.52CX LogP: 1.06CX LogD: -1.02
Aromatic Rings: Heavy Atoms: 12QED Weighted: 0.65Np Likeness Score: 1.25

References

1. Grunewald GL, Grindel JM, Patil PN, Salman KN..  (1976)  Importance of the aromatic ring in adrenergic amines. 2. Synthesis and adrenergic activity of some nonaromatic six- and eight-membered ring analogs of beta-phenylethanolamine.,  19  (1): [PMID:1534] [10.1021/jm00223a003]

Source