ID: ALA3717227
Chembl Id: CHEMBL3717227
PubChem CID: 58965398
Max Phase: Preclinical
Molecular Formula: C20H29N3O2
Molecular Weight: 343.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCN1CCCCC1)NCC(=O)NC1CCCc2ccccc21
Standard InChI: InChI=1S/C20H29N3O2/c24-19(11-14-23-12-4-1-5-13-23)21-15-20(25)22-18-10-6-8-16-7-2-3-9-17(16)18/h2-3,7,9,18H,1,4-6,8,10-15H2,(H,21,24)(H,22,25)
Standard InChI Key: PTRKRPMBWAELEG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 343.47 | Molecular Weight (Monoisotopic): 343.2260 | AlogP: 2.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.44 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.26 | CX Basic pKa: 9.49 | CX LogP: 1.78 | CX LogD: -0.30 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -1.28 |
| 1. (2007) Tao Kinase Modulators And Method Of Use, |
Source(1):
