ID: ALA3273934
Chembl Id: CHEMBL3273934
PubChem CID: 5271564
Max Phase: Preclinical
Molecular Formula: C23H29NO4
Molecular Weight: 383.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC1OC(C)(c2ccc(-c3ccccc3)cc2)C(O)CC1N1CCOCC1
Standard InChI: InChI=1S/C23H29NO4/c1-23(19-10-8-18(9-11-19)17-6-4-3-5-7-17)21(25)16-20(22(26-2)28-23)24-12-14-27-15-13-24/h3-11,20-22,25H,12-16H2,1-2H3
Standard InChI Key: BKTMHLZVNAXAGT-UHFFFAOYSA-N
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| 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 |
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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: 383.49 | Molecular Weight (Monoisotopic): 383.2097 | AlogP: 3.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.83 | CX Basic pKa: 6.17 | CX LogP: 3.23 | CX LogD: 3.21 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.88 | Np Likeness Score: 0.46 |
| 1. Georgiadis MP.. (1976) Products from furans. 1. Sunthesis and anticoccidial and antimicrobial activity of 5-amino-5,6-dihydro-6-methoxy-2-methyl-2-(4'-biphenylyl)-2H-pyran-3(4H)-ones and related compounds., 19 (2): [PMID:814239] [10.1021/jm00224a033] |
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