ID: ALA3187267
Chembl Id: CHEMBL3187267
PubChem CID: 11839734
Max Phase: Preclinical
Molecular Formula: C22H26N2O3
Molecular Weight: 366.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccccc1NC(=O)c1cccc(NC(=O)CC2CCCC2)c1
Standard InChI: InChI=1S/C22H26N2O3/c1-2-27-20-13-6-5-12-19(20)24-22(26)17-10-7-11-18(15-17)23-21(25)14-16-8-3-4-9-16/h5-7,10-13,15-16H,2-4,8-9,14H2,1H3,(H,23,25)(H,24,26)
Standard InChI Key: OSHQVSLMUWSXQS-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: 366.46 | Molecular Weight (Monoisotopic): 366.1943 | AlogP: 4.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.80 | CX Basic pKa: ┄ | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -1.68 |
| 1. PubChem BioAssay data set, |
Source(1):
