| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2332529
Max Phase: Preclinical
Molecular Formula: C13H19N3O4
Molecular Weight: 281.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)Nc1ccccc1O)C(=O)NO
Standard InChI: InChI=1S/C13H19N3O4/c1-8(2)7-10(12(18)16-20)15-13(19)14-9-5-3-4-6-11(9)17/h3-6,8,10,17,20H,7H2,1-2H3,(H,16,18)(H2,14,15,19)/t10-/m0/s1
Standard InChI Key: JZHOFAUMXMFXLX-JTQLQIEISA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1/3/5/8 (49 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: 281.31 | Molecular Weight (Monoisotopic): 281.1376 | AlogP: 1.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.42 | CX Basic pKa: | CX LogP: 1.29 | CX LogD: 1.25 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.32 | Np Likeness Score: -0.78 |
References
| 1. Ma C, Jin K, Cao J, Zhang L, Li X, Xu W.. (2013) Novel leucine ureido derivatives as inhibitors of aminopeptidase N (APN)., 21 (7): [PMID:23453219] [10.1016/j.bmc.2013.01.068] |
Source
Source(1):