| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4849351
Max Phase: Preclinical
Molecular Formula: C21H24N6O3
Molecular Weight: 408.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H](Cc1ccccc1)C(=O)NO)C1CCN(c2ncnc3[nH]ccc23)CC1
Standard InChI: InChI=1S/C21H24N6O3/c28-20(25-17(21(29)26-30)12-14-4-2-1-3-5-14)15-7-10-27(11-8-15)19-16-6-9-22-18(16)23-13-24-19/h1-6,9,13,15,17,30H,7-8,10-12H2,(H,25,28)(H,26,29)(H,22,23,24)/t17-/m1/s1
Standard InChI Key: RUGGJLUQAMBJLC-QGZVFWFLSA-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: 408.46 | Molecular Weight (Monoisotopic): 408.1910 | AlogP: 1.41 | #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: 1.60 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -0.99 |
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):