ID: ALA3185623
Chembl Id: CHEMBL3185623
PubChem CID: 50985807
Max Phase: Preclinical
Molecular Formula: C21H24N2O3
Molecular Weight: 352.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CCCC2)c1
Standard InChI: InChI=1S/C21H24N2O3/c1-2-26-19-13-6-5-12-18(19)21(25)23-17-11-7-10-16(14-17)22-20(24)15-8-3-4-9-15/h5-7,10-15H,2-4,8-9H2,1H3,(H,22,24)(H,23,25)
Standard InChI Key: GRMLYSIGCCAXPF-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: 352.43 | Molecular Weight (Monoisotopic): 352.1787 | AlogP: 4.47 | #Rotatable Bonds: 6 |
| 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: 13.73 | CX Basic pKa: ┄ | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -1.67 |
| 1. PubChem BioAssay data set, |
Source(1):
