| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4864103
Max Phase: Preclinical
Molecular Formula: C20H22N6O3
Molecular Weight: 394.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](C(=O)NO)c1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC1
Standard InChI: InChI=1S/C20H22N6O3/c27-19(24-16(20(28)25-29)13-4-2-1-3-5-13)14-7-10-26(11-8-14)18-15-6-9-21-17(15)22-12-23-18/h1-6,9,12,14,16,29H,7-8,10-11H2,(H,24,27)(H,25,28)(H,21,22,23)/t16-/m1/s1
Standard InChI Key: QPRFASVUHREZBU-MRXNPFEDSA-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: 394.44 | Molecular Weight (Monoisotopic): 394.1753 | AlogP: 1.54 | #Rotatable Bonds: 5 |
| 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: 8.68 | CX Basic pKa: 6.45 | CX LogP: 1.31 | CX LogD: 1.24 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -1.18 |
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):