ID: ALA557802
Chembl Id: CHEMBL557802
PubChem CID: 9983661
Max Phase: Preclinical
Molecular Formula: C28H28ClN3O4
Molecular Weight: 469.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2O
Standard InChI: InChI=1S/C28H27N3O4.ClH/c32-26(29-19-9-10-23-24(15-19)21-6-2-3-7-22(21)27(23)33)16-30-13-11-20(12-14-30)31-25-8-4-1-5-18(25)17-35-28(31)34;/h1-10,15,20,27,33H,11-14,16-17H2,(H,29,32);1H
Standard InChI Key: GQDWABLIKQZYIA-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: 469.54 | Molecular Weight (Monoisotopic): 469.2002 | AlogP: 4.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.24 | CX Basic pKa: 6.67 | CX LogP: 3.08 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.60 | Np Likeness Score: -0.79 |
| 1. Torrens A, Mas J, Port A, Castrillo JA, Sanfeliu O, Guitart X, Dordal A, Romero G, Fisas MA, Sánchez E, Hernández E, Pérez P, Pérez R, Buschmann H.. (2005) Synthesis of new benzoxazinone derivatives as neuropeptide Y5 antagonists for the treatment of obesity., 48 (6): [PMID:15771450] [10.1021/jm049599u] |
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