ID: ALA4109801

Max Phase: Preclinical

Molecular Formula: C22H26N2O4

Molecular Weight: 382.46

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1cccc(OC[C@H]2CN(CC(=O)N3CCc4ccccc43)CCO2)c1

Standard InChI:  InChI=1S/C22H26N2O4/c1-26-18-6-4-7-19(13-18)28-16-20-14-23(11-12-27-20)15-22(25)24-10-9-17-5-2-3-8-21(17)24/h2-8,13,20H,9-12,14-16H2,1H3/t20-/m1/s1

Standard InChI Key:  KJWABLDVLWKPKR-HXUWFJFHSA-N

Associated Targets(non-human)

Serotonin 1a (5-HT1a) receptor 193 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serotonin 2a (5-HT2a) receptor 280 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serotonin 2b (5-HT2b) receptor 25 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

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

Properties

Molecular Weight: 382.46Molecular Weight (Monoisotopic): 382.1893AlogP: 2.36#Rotatable Bonds: 6
Polar Surface Area: 51.24Molecular Species: NEUTRALHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 5.20CX LogP: 2.33CX LogD: 2.33
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.77Np Likeness Score: -1.30

References

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

Source

Source(1):