| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4797537
Max Phase: Preclinical
Molecular Formula: C26H33FN6OS
Molecular Weight: 496.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCN(C)C4)CC1)c1ccc(F)cc1
Standard InChI: InChI=1S/C26H33FN6OS/c1-17(2)28-14-21(18-4-6-19(27)7-5-18)26(34)33-12-10-32(11-13-33)24-23-20-8-9-31(3)15-22(20)35-25(23)30-16-29-24/h4-7,16-17,21,28H,8-15H2,1-3H3
Standard InChI Key: HJBUKTWYHFCAED-UHFFFAOYSA-N
Associated Targets(Human)
cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
Serine/threonine-protein kinase AKT2 4301 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase AKT3 3157 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: Unknown | 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: 496.66 | Molecular Weight (Monoisotopic): 496.2421 | AlogP: 3.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.60 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.48 | CX LogP: 3.52 | CX LogD: 1.42 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.57 | Np Likeness Score: -1.80 |
References
| 1. Yu M,Zeng M,Pan Z,Wu F,Guo L,He G. (2020) Discovery of novel akt1 inhibitor induces autophagy associated death in hepatocellular carcinoma cells., 189 [PMID:32007668] [10.1016/j.ejmech.2020.112076] |
Source
Source(1):