ID: ALA1883428
Chembl Id: CHEMBL1883428
PubChem CID: 5739436
Max Phase: Preclinical
Molecular Formula: C26H23N3O3
Molecular Weight: 425.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CCC(=O)Nc2ccc(-c3noc(/C=C/c4ccccc4)n3)cc2)cc1
Standard InChI: InChI=1S/C26H23N3O3/c1-31-23-15-7-20(8-16-23)9-17-24(30)27-22-13-11-21(12-14-22)26-28-25(32-29-26)18-10-19-5-3-2-4-6-19/h2-8,10-16,18H,9,17H2,1H3,(H,27,30)/b18-10+
Standard InChI Key: DTBBYQOWPCLNFI-VCHYOVAHSA-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: 425.49 | Molecular Weight (Monoisotopic): 425.1739 | AlogP: 5.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.55 | CX Basic pKa: ┄ | CX LogP: 6.32 | CX LogD: 6.32 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.11 |
| 1. PubChem BioAssay data set, |
Source(1):
