| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2205652
Max Phase: Preclinical
Molecular Formula: C13H19N3O3
Molecular Weight: 265.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)NO
Standard InChI: InChI=1S/C13H19N3O3/c1-9(2)8-11(12(17)16-19)15-13(18)14-10-6-4-3-5-7-10/h3-7,9,11,19H,8H2,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
Standard InChI Key: UAOQQLAYOBSLMY-NSHDSACASA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1/3/5/8 (49 Activities)
HDAC1 Tclin Histone deacetylase (HDAC1 and HDAC2) (618 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 265.31 | Molecular Weight (Monoisotopic): 265.1426 | AlogP: 1.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.72 | CX Basic pKa: | CX LogP: 1.59 | CX LogD: 1.57 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.48 | Np Likeness Score: -0.92 |
References
| 1. Su L, Cao J, Jia Y, Zhang X, Fang H, Xu W.. (2012) Development of Synthetic Aminopeptidase N/CD13 Inhibitors to Overcome Cancer Metastasis and Angiogenesis., 3 (12): [PMID:24900417] [10.1021/ml3000758] |
| 2. 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] |
| 3. Ma C, Cao J, Liang X, Huang Y, Wu P, Li Y, Xu W, Zhang Y.. (2016) Novel leucine ureido derivatives as aminopeptidase N inhibitors. Design, synthesis and activity evaluation., 108 [PMID:26629857] [10.1016/j.ejmech.2015.11.021] |
Source
Source(1):