| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4858775
Max Phase: Preclinical
Molecular Formula: C19H21N7O3
Molecular Weight: 395.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NO)[C@H](NC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)c1ccccc1
Standard InChI: InChI=1S/C19H21N7O3/c27-18(24-29)15(13-4-2-1-3-5-13)23-19(28)26-10-8-25(9-11-26)17-14-6-7-20-16(14)21-12-22-17/h1-7,12,15,29H,8-11H2,(H,23,28)(H,24,27)(H,20,21,22)/t15-/m1/s1
Standard InChI Key: XTDFYNXEDDJIET-OAHLLOKOSA-N
Associated Targets(non-human)
Aminopeptidase N 1645 Activities
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: 395.42 | Molecular Weight (Monoisotopic): 395.1706 | AlogP: 1.04 | #Rotatable Bonds: 4 |
| 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: 8.68 | CX Basic pKa: 6.43 | CX LogP: 0.79 | CX LogD: 0.72 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -1.22 |
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):