| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2332527
Max Phase: Preclinical
Molecular Formula: C14H21N3O4
Molecular Weight: 295.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1NC(=O)N[C@@H](CC(C)C)C(=O)NO
Standard InChI: InChI=1S/C14H21N3O4/c1-9(2)8-11(13(18)17-20)16-14(19)15-10-6-4-5-7-12(10)21-3/h4-7,9,11,20H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
Standard InChI Key: XWQCVUORBFXWIH-NSHDSACASA-N
Associated Targets(Human)
U-937 (7138 Activities)
ANPEP Tchem Aminopeptidase N (863 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HDAC1 Tclin Histone deacetylase 1/3/5/8 (49 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: 295.34 | Molecular Weight (Monoisotopic): 295.1532 | AlogP: 1.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.72 | CX Basic pKa: | CX LogP: 1.43 | CX LogD: 1.41 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.47 | Np Likeness Score: -0.95 |
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):