ID: ALA4551941
Chembl Id: CHEMBL4551941
PubChem CID: 155555858
Max Phase: Preclinical
Molecular Formula: C29H33NO8
Molecular Weight: 433.55
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccccc1OCCNCC[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C27H31NO4.C2H2O4/c1-29-24-14-8-9-15-25(24)30-19-18-28-17-16-23-20-31-27(32-23)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22;3-1(4)2(5)6/h2-15,23,26-28H,16-20H2,1H3;(H,3,4)(H,5,6)/t23-,27-;/m0./s1
Standard InChI Key: JLDHKWRQWBBSLH-QAVRJCAVSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 433.55 | Molecular Weight (Monoisotopic): 433.2253 | AlogP: 4.63 | #Rotatable Bonds: 11 |
| Polar Surface Area: 48.95 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.53 | CX LogP: 4.87 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: 0.11 |
| 1. Franchini S, Sorbi C, Linciano P, Carnevale G, Tait A, Ronsisvalle S, Buccioni M, Del Bello F, Cilia A, Pirona L, Denora N, Iacobazzi RM, Brasili L.. (2019) 1,3-Dioxane as a scaffold for potent and selective 5-HT1AR agonist with in-vivo anxiolytic, anti-depressant and anti-nociceptive activity., 176 [PMID:31112892] [10.1016/j.ejmech.2019.05.024] |
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