ID: ALA169241
Chembl Id: CHEMBL169241
PubChem CID: 44382161
Max Phase: Preclinical
Molecular Formula: C25H27NO3
Molecular Weight: 389.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1CCCCc1ccccc1
Standard InChI: InChI=1S/C25H27NO3/c1-17-22(23(18(2)26-17)25(28)29-3)24(27)21-16-10-9-15-20(21)14-8-7-13-19-11-5-4-6-12-19/h4-6,9-12,15-16,26H,7-8,13-14H2,1-3H3
Standard InChI Key: HJMVCACKCUGOSQ-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: 389.50 | Molecular Weight (Monoisotopic): 389.1991 | AlogP: 5.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 59.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.41 | CX Basic pKa: ┄ | CX LogP: 6.34 | CX LogD: 6.34 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: -0.27 |
| 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] |
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