Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA4101549
Max Phase: Preclinical
Molecular Formula: C21H26N2O
Molecular Weight: 322.45
Molecule Type: Small molecule
Associated Items:
ID: ALA4101549
Max Phase: Preclinical
Molecular Formula: C21H26N2O
Molecular Weight: 322.45
Molecule Type: Small molecule
Associated Items:
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
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 322.45 | Molecular Weight (Monoisotopic): 322.2045 | AlogP: 3.70 | #Rotatable Bonds: 3 |
Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 7.17 | CX LogP: 3.84 | CX LogD: 3.64 |
Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.93 | Np Likeness Score: -1.04 |
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(1):