ID: ALA560553
Chembl Id: CHEMBL560553
Cas Number: 890642-71-4
PubChem CID: 3152605
Max Phase: Preclinical
Molecular Formula: C18H20N2O2
Molecular Weight: 296.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)n(CC(O)COc2ccc3ccccc3c2)n1
Standard InChI: InChI=1S/C18H20N2O2/c1-13-9-14(2)20(19-13)11-17(21)12-22-18-8-7-15-5-3-4-6-16(15)10-18/h3-10,17,21H,11-12H2,1-2H3
Standard InChI Key: QTJWJWWKZDWHOB-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: 296.37 | Molecular Weight (Monoisotopic): 296.1525 | AlogP: 3.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.91 | CX Basic pKa: 3.42 | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.59 |
| 1. Heng S, Gryncel KR, Kantrowitz ER.. (2009) A library of novel allosteric inhibitors against fructose 1,6-bisphosphatase., 17 (11): [PMID:19419876] [10.1016/j.bmc.2009.04.030] |
| 2. PubChem BioAssay data set, |
Source(2):
