| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4204736
Max Phase: Preclinical
Molecular Formula: C22H29N2O5P
Molecular Weight: 432.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@](C)(Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C22H29N2O5P/c1-16(23)30(28,29)15-19(13-17-9-5-3-6-10-17)20(25)24-22(2,21(26)27)14-18-11-7-4-8-12-18/h3-12,16,19H,13-15,23H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/t16?,19-,22+/m1/s1
Standard InChI Key: NGIKEOBOTQMANM-PKAPETAZSA-N
Associated Targets(Human)
ENPEP Tchem Aminopeptidase A (70 Activities)
Associated Targets(non-human)
ANPEP Aminopeptidase N (1645 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Properties
| Molecular Weight: 432.46 | Molecular Weight (Monoisotopic): 432.1814 | AlogP: 2.62 | #Rotatable Bonds: 10 |
| Polar Surface Area: 129.72 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -0.04 | CX Basic pKa: 9.56 | CX LogP: 1.10 | CX LogD: -1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: 0.15 |
References
| 1. Amin SA, Adhikari N, Jha T.. (2018) Design of Aminopeptidase N Inhibitors as Anti-cancer Agents., 61 (15): [PMID:29630364] [10.1021/acs.jmedchem.7b00782] |
Source
Source(1):