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ID: ALA3334631
Max Phase: Preclinical
Molecular Formula: C11H10N2O
Molecular Weight: 186.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCNC(=O)/C=C/c1ccccc1
Standard InChI: InChI=1S/C11H10N2O/c12-8-9-13-11(14)7-6-10-4-2-1-3-5-10/h1-7H,9H2,(H,13,14)/b7-6+
Standard InChI Key: FXSZGZHNKPZKKM-VOTSOKGWSA-N
Associated Targets(Human)
Methionine aminopeptidase 1 614 Activities
HeLa 62764 Activities
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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: 186.21 | Molecular Weight (Monoisotopic): 186.0793 | AlogP: 1.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.89 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.73 | CX Basic pKa: | CX LogP: 1.09 | CX LogD: 1.09 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.57 | Np Likeness Score: -0.82 |
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):