| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785199
Max Phase: Preclinical
Molecular Formula: C25H30ClN5OS
Molecular Weight: 484.07
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C25H30ClN5OS/c1-16(2)27-14-20(17-6-8-18(26)9-7-17)25(32)31-12-10-30(11-13-31)23-22-19-4-3-5-21(19)33-24(22)29-15-28-23/h6-9,15-16,20,27H,3-5,10-14H2,1-2H3
Standard InChI Key: JNBSJSCTHFPEJX-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 |
|---|
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: 484.07 | Molecular Weight (Monoisotopic): 483.1860 | AlogP: 4.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.36 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.49 | CX LogP: 5.01 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.57 | Np Likeness Score: -1.93 |
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):