US9079895, 19s

ID: ALA3946661

Chembl Id: CHEMBL3946661

PubChem CID: 71062646

Max Phase: Preclinical

Molecular Formula: C21H26N2O2

Molecular Weight: 338.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  c1ccc(OC[C@@H]2CN(CCN3CCc4ccccc43)CCO2)cc1

Standard InChI:  InChI=1S/C21H26N2O2/c1-2-7-19(8-3-1)25-17-20-16-22(14-15-24-20)12-13-23-11-10-18-6-4-5-9-21(18)23/h1-9,20H,10-17H2/t20-/m0/s1

Standard InChI Key:  ZKTUDHGKQCWRDH-FQEVSTJZSA-N

Associated Targets(non-human)

Htr1a Serotonin 1a (5-HT1a) receptor (193 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Htr1d Serotonin 1d (5-HT1d) receptor (46 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Htr2a Serotonin 2a (5-HT2a) receptor (280 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Htr2b Serotonin 2b (5-HT2b) receptor (25 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Htr2c Serotonin 2c (5-HT2c) receptor (18 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Htr7 Serotonin 7 (5-HT7) receptor (19 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra1a Alpha-1a adrenergic receptor (3 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra1b Alpha-1b adrenergic receptor (4 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra1d Alpha-1d adrenergic receptor (7 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Drd1 Dopamine D1 receptor (58 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Drd2 Dopamine D2 receptor (252 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Drd3 Dopamine D3 receptor (6 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Drd4 Dopamine D4 receptor (24 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: 338.45Molecular Weight (Monoisotopic): 338.1994AlogP: 2.83#Rotatable Bonds: 6
Polar Surface Area: 24.94Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.94CX LogP: 3.63CX LogD: 3.50
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.81Np Likeness Score: -1.17

References

1.  (2015)  Morpholino compounds, uses and methods, 

Source

Source(1):