ID: ALA3718766
Chembl Id: CHEMBL3718766
PubChem CID: 58965355
Max Phase: Preclinical
Molecular Formula: C23H28N4O2
Molecular Weight: 392.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CNC(=O)N1CCN(c2ccccc2)CC1)NC1CCCc2ccccc21
Standard InChI: InChI=1S/C23H28N4O2/c28-22(25-21-12-6-8-18-7-4-5-11-20(18)21)17-24-23(29)27-15-13-26(14-16-27)19-9-2-1-3-10-19/h1-5,7,9-11,21H,6,8,12-17H2,(H,24,29)(H,25,28)
Standard InChI Key: DVJVPFDKQYEMLG-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: 392.50 | Molecular Weight (Monoisotopic): 392.2212 | AlogP: 2.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.68 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.78 | CX Basic pKa: 3.42 | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.84 | Np Likeness Score: -1.46 |
| 1. (2007) Tao Kinase Modulators And Method Of Use, |
Source(1):
