Cis-3,4-dimethoxy-N-(2-methyldecahydroisoquinolin-8-yl)benzamide

ID: ALA3275388

Chembl Id: CHEMBL3275388

PubChem CID: 90679022

Max Phase: Preclinical

Molecular Formula: C19H28N2O3

Molecular Weight: 332.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N[C@@H]2CCC[C@@H]3CCN(C)C[C@@H]32)cc1OC

Standard InChI:  InChI=1S/C19H28N2O3/c1-21-10-9-13-5-4-6-16(15(13)12-21)20-19(22)14-7-8-17(23-2)18(11-14)24-3/h7-8,11,13,15-16H,4-6,9-10,12H2,1-3H3,(H,20,22)/t13-,15+,16-/m1/s1

Standard InChI Key:  BXGJICGWWAZXKR-VNQPRFMTSA-N

Associated Targets(Human)

Homo sapiens (32628 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Heart (306 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 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: 332.44Molecular Weight (Monoisotopic): 332.2100AlogP: 2.55#Rotatable Bonds: 4
Polar Surface Area: 50.80Molecular Species: BASEHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.21CX LogP: 2.02CX LogD: 0.21
Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.92Np Likeness Score: -0.22

References

1. Mathison IW, Morgan PH..  (1976)  Physicochemical and pharmacological studies of some 8-substituted decahydroisoquinolines.,  19  (3): [PMID:1255662] [10.1021/jm00225a009]

Source