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ID: ALA3717552
Max Phase: Preclinical
Molecular Formula: C23H26N2O2
Molecular Weight: 362.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CNC(=O)c1ccc2c(c1)CCCC2)NC1CCCc2ccccc21
Standard InChI: InChI=1S/C23H26N2O2/c26-22(25-21-11-5-9-17-7-3-4-10-20(17)21)15-24-23(27)19-13-12-16-6-1-2-8-18(16)14-19/h3-4,7,10,12-14,21H,1-2,5-6,8-9,11,15H2,(H,24,27)(H,25,26)
Standard InChI Key: HJPHLOJFTJJAGL-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase TAO1 2019 Activities
Serine/threonine-protein kinase TAO3 1005 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 362.47 | Molecular Weight (Monoisotopic): 362.1994 | AlogP: 3.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.73 | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.87 | Np Likeness Score: -0.98 |
References
| 1. (2007) Tao Kinase Modulators And Method Of Use, |
Source
Source(1):