| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3909070
Max Phase: Preclinical
Molecular Formula: C21H20ClF4N7
Molecular Weight: 445.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1
Standard InChI: InChI=1S/C21H19F4N7.ClH/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20;/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30);1H
Standard InChI Key: GDGYRKDHQORLNT-UHFFFAOYSA-N
Associated Targets(Human)
Ribosomal protein S6 kinase 115 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 445.42 | Molecular Weight (Monoisotopic): 445.1638 | AlogP: 4.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.12 | CX Basic pKa: 5.74 | CX LogP: 3.99 | CX LogD: 3.91 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -1.79 |
References
| 1. (2012) P70 S6 kinase inhibitors, |
Source
Source(1):