| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4060608
Max Phase: Preclinical
Molecular Formula: C21H25N5
Molecular Weight: 347.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)n1nnnc1[C@H](c1ccccc1)N1CCc2ccccc2C1
Standard InChI: InChI=1S/C21H25N5/c1-21(2,3)26-20(22-23-24-26)19(17-10-5-4-6-11-17)25-14-13-16-9-7-8-12-18(16)15-25/h4-12,19H,13-15H2,1-3H3/t19-/m0/s1
Standard InChI Key: WYKYCCKMAKJLJK-IBGZPJMESA-N
Associated Targets(Human)
Prostanoid IP receptor 1280 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 347.47 | Molecular Weight (Monoisotopic): 347.2110 | AlogP: 3.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.20 | CX LogP: 4.12 | CX LogD: 4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -1.67 |
References
| 1. Yamamoto K, Suzuki T, Imamura R, Nagano T, Okabe T, Miyachi H.. (2017) Synthesis of both enantiomers of 1,2,3,4-tetrahydroisoquinoline derivative IPPAM-1 and enantio-dependency of its positive allosteric modulation of prostacyclin receptor., 27 (11): [PMID:28462839] [10.1016/j.bmcl.2017.03.083] |
Source
Source(1):