| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4217064
Max Phase: Preclinical
Molecular Formula: C16H27N3O8S
Molecular Weight: 421.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)C(S)C(N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
Standard InChI: InChI=1S/C16H27N3O8S/c1-3-7(2)12(14(24)18-9(16(26)27)6-11(22)23)19-15(25)13(28)8(17)4-5-10(20)21/h7-9,12-13,28H,3-6,17H2,1-2H3,(H,18,24)(H,19,25)(H,20,21)(H,22,23)(H,26,27)/t7-,8?,9-,12-,13?/m0/s1
Standard InChI Key: DVQGHYMQIXFLEX-RLDOYHLOSA-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 |
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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: 421.47 | Molecular Weight (Monoisotopic): 421.1519 | AlogP: -0.95 | #Rotatable Bonds: 13 |
| Polar Surface Area: 196.12 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.37 | CX Basic pKa: 9.58 | CX LogP: -3.48 | CX LogD: -8.70 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.18 | Np Likeness Score: 0.42 |
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):