| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4783415
Max Phase: Preclinical
Molecular Formula: C28H35ClN6OS
Molecular Weight: 539.15
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCN(C2CC2)C4)CC1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C28H35ClN6OS/c1-18(2)30-15-23(19-3-5-20(29)6-4-19)28(36)34-13-11-33(12-14-34)26-25-22-9-10-35(21-7-8-21)16-24(22)37-27(25)32-17-31-26/h3-6,17-18,21,23,30H,7-16H2,1-2H3
Standard InChI Key: GEXRHUFCRBKHOP-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 |
|---|
Serine/threonine-protein kinase AKT3 3157 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 539.15 | Molecular Weight (Monoisotopic): 538.2282 | AlogP: 4.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.60 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.49 | CX LogP: 4.45 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.48 | Np Likeness Score: -1.58 |
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):