| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4851365
Max Phase: Preclinical
Molecular Formula: C18H26N6O3
Molecular Weight: 374.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](NC(=O)C1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)NO
Standard InChI: InChI=1S/C18H26N6O3/c1-11(2)9-14(18(26)23-27)22-17(25)12-4-7-24(8-5-12)16-13-3-6-19-15(13)20-10-21-16/h3,6,10-12,14,27H,4-5,7-9H2,1-2H3,(H,22,25)(H,23,26)(H,19,20,21)/t14-/m1/s1
Standard InChI Key: MRBKLRFUACDMAJ-CQSZACIVSA-N
Associated Targets(Human)
Serine/threonine-protein kinase AKT 9192 Activities
Associated Targets(non-human)
Aminopeptidase N 1645 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: 374.45 | Molecular Weight (Monoisotopic): 374.2066 | AlogP: 1.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.72 | CX Basic pKa: 7.43 | CX LogP: 1.20 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -1.01 |
References
| 1. Liu Q, Dong H, Zhao W, Zhang G, Li S, Xu Q, Zhang Y.. (2021) Design, Synthesis, and Biological Evaluation of APN and AKT Dual-Target Inhibitors., 12 (12.0): [PMID:34917257] [10.1021/acsmedchemlett.1c00504] |
Source
Source(1):