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ID: ALA3718595
Max Phase: Preclinical
Molecular Formula: C22H21N3O2
Molecular Weight: 359.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CNC(=O)c1cnc2ccccc2c1)Nc1cccc2c1CCCC2
Standard InChI: InChI=1S/C22H21N3O2/c26-21(25-20-11-5-8-15-6-1-3-9-18(15)20)14-24-22(27)17-12-16-7-2-4-10-19(16)23-13-17/h2,4-5,7-8,10-13H,1,3,6,9,14H2,(H,24,27)(H,25,26)
Standard InChI Key: AJNCYJKOMVKUER-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: 359.43 | Molecular Weight (Monoisotopic): 359.1634 | AlogP: 3.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.43 | CX Basic pKa: 3.02 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -1.57 |
References
| 1. (2007) Tao Kinase Modulators And Method Of Use, |
Source
Source(1):