ID: ALA4101549

Max Phase: Preclinical

Molecular Formula: C21H26N2O

Molecular Weight: 322.45

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)(C)NC(=O)C(c1ccccc1)N1CCc2ccccc2C1

Standard InChI:  InChI=1S/C21H26N2O/c1-21(2,3)22-20(24)19(17-10-5-4-6-11-17)23-14-13-16-9-7-8-12-18(16)15-23/h4-12,19H,13-15H2,1-3H3,(H,22,24)

Standard InChI Key:  IFVWSZCEHZFXLJ-UHFFFAOYSA-N

Associated Targets(Human)

Prostanoid IP receptor 1280 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: 322.45Molecular Weight (Monoisotopic): 322.2045AlogP: 3.70#Rotatable Bonds: 3
Polar Surface Area: 32.34Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 7.17CX LogP: 3.84CX LogD: 3.64
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.93Np Likeness Score: -1.04

References

1. Miyachi H, Suzuki T, Imamura R, Nagano T, Okabe T..  (2017)  Structural development of 1,2,3,4-tetrahydroisoquinoline-type positive allosteric modulators of prostacyclin receptor (IPPAMs) to improve metabolic stability, and investigation of metabolic fate.,  27  (15): [PMID:28587821] [10.1016/j.bmcl.2017.05.040]

Source