| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA171818
Max Phase: Preclinical
Molecular Formula: C24H25NO3
Molecular Weight: 375.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1CCCc1ccccc1
Standard InChI: InChI=1S/C24H25NO3/c1-16-21(22(17(2)25-16)24(27)28-3)23(26)20-15-8-7-13-19(20)14-9-12-18-10-5-4-6-11-18/h4-8,10-11,13,15,25H,9,12,14H2,1-3H3
Standard InChI Key: JUUCEZFEKSGIKD-UHFFFAOYSA-N
Associated Targets(non-human)
GH3 (79 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: 375.47 | Molecular Weight (Monoisotopic): 375.1834 | AlogP: 4.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 59.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.41 | CX Basic pKa: | CX LogP: 5.90 | CX LogD: 5.90 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -0.27 |
References
| 1. Kane JM, Dalton CR, Velayo NL, Rampe D. (1995) FPL 64176: The effect of the chain length separating the two aryl groups on calcium agonist activity, 5 (8): [10.1016/0960-894X(95)00132-D] |
Source
Source(1):