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ID: ALA3334632
Max Phase: Preclinical
Molecular Formula: C7H15NO2
Molecular Weight: 145.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(N)C(=O)OC
Standard InChI: InChI=1S/C7H15NO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5,8H2,1-2H3
Standard InChI Key: TVZNFYXAPXOARC-UHFFFAOYSA-N
Associated Targets(Human)
Methionine aminopeptidase 1 614 Activities
Associated Targets(non-human)
Genome polyprotein 200 Activities
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Genome polyprotein 620 Activities
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Thrombin 1630 Activities
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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: 145.20 | Molecular Weight (Monoisotopic): 145.1103 | AlogP: 0.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.32 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.40 | CX LogP: 0.98 | CX LogD: 0.68 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.59 | Np Likeness Score: 0.71 |
References
| 1. Jöst C, Nitsche C, Scholz T, Roux L, Klein CD.. (2014) Promiscuity and selectivity in covalent enzyme inhibition: a systematic study of electrophilic fragments., 57 (18): [PMID:25148591] [10.1021/jm5006918] |
Source
Source(1):