| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4857333
Max Phase: Preclinical
Molecular Formula: C17H25N7O3
Molecular Weight: 375.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](NC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)NO
Standard InChI: InChI=1S/C17H25N7O3/c1-11(2)9-13(16(25)22-27)21-17(26)24-7-5-23(6-8-24)15-12-3-4-18-14(12)19-10-20-15/h3-4,10-11,13,27H,5-9H2,1-2H3,(H,21,26)(H,22,25)(H,18,19,20)/t13-/m1/s1
Standard InChI Key: CKLSCPSYRMMMGU-CYBMUJFWSA-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: 375.43 | Molecular Weight (Monoisotopic): 375.2019 | AlogP: 0.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 126.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.72 | CX Basic pKa: 6.43 | CX LogP: 0.67 | CX LogD: 0.61 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -1.13 |
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):