| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2332528
Max Phase: Preclinical
Molecular Formula: C14H18F3N3O3
Molecular Weight: 333.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)Nc1ccccc1C(F)(F)F)C(=O)NO
Standard InChI: InChI=1S/C14H18F3N3O3/c1-8(2)7-11(12(21)20-23)19-13(22)18-10-6-4-3-5-9(10)14(15,16)17/h3-6,8,11,23H,7H2,1-2H3,(H,20,21)(H2,18,19,22)/t11-/m0/s1
Standard InChI Key: MXSGSDPNVAFMQZ-NSHDSACASA-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 |
|---|
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: 333.31 | Molecular Weight (Monoisotopic): 333.1300 | AlogP: 2.75 | #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: 2.47 | CX LogD: 2.45 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.49 | Np Likeness Score: -1.26 |
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):