Trans-(2S,3S)-3-(isopropylamino)-2-phenyldecahydronaphthalen-2-ol

ID: ALA3273529

Chembl Id: CHEMBL3273529

PubChem CID: 90678173

Max Phase: Preclinical

Molecular Formula: C19H29NO

Molecular Weight: 287.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)N[C@H]1C[C@@H]2CCCC[C@H]2C[C@]1(O)c1ccccc1

Standard InChI:  InChI=1S/C19H29NO/c1-14(2)20-18-12-15-8-6-7-9-16(15)13-19(18,21)17-10-4-3-5-11-17/h3-5,10-11,14-16,18,20-21H,6-9,12-13H2,1-2H3/t15-,16-,18-,19-/m0/s1

Standard InChI Key:  LIAYKOWSPMCNGJ-CAMMJAKZSA-N

Associated Targets(non-human)

Vas deferens (44 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

Calculated Properties

Molecular Weight: 287.45Molecular Weight (Monoisotopic): 287.2249AlogP: 3.84#Rotatable Bonds: 3
Polar Surface Area: 32.26Molecular Species: BASEHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 13.53CX Basic pKa: 9.99CX LogP: 3.95CX LogD: 1.45
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.89Np Likeness Score: 0.58

References

1. Hava M, Bernstein J, Smissman EE, El-Antably S..  (1976)  A conformational study of beta-phenethanolamine receptor sites. 8. Pharmacological study of 3-isopropylamino-2-phenyl-trans-2-decalols.,  19  (1): [PMID:1246053] [10.1021/jm00223a011]

Source