ID: ALA3220189
Chembl Id: CHEMBL3220189
PubChem CID: 90666882
Max Phase: Preclinical
Molecular Formula: C17H22N2O3
Molecular Weight: 302.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1
Standard InChI: InChI=1S/C17H22N2O3/c20-16(13-4-3-5-14(12-13)17(21)22)19-10-6-15(7-11-19)18-8-1-2-9-18/h3-5,12,15H,1-2,6-11H2,(H,21,22)
Standard InChI Key: HUWOQMHHYBZBHT-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: 302.37 | Molecular Weight (Monoisotopic): 302.1630 | AlogP: 2.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.85 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.86 | CX Basic pKa: 9.74 | CX LogP: -1.37 | CX LogD: -1.37 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.93 | Np Likeness Score: -1.03 |
| 1. Herold JM, James LI, Korboukh VK, Gao C, Coil KE, Bua DJ, Norris JL, Kireev DB, Brown PJ, Jin J, Janzen WP, Gozani O, Frye SV. (2012) Structureactivity relationships of methyl-lysine reader antagonists, 3 (1): [10.1039/C1MD00195G] |
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