| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2288597
Max Phase: Preclinical
Molecular Formula: C17H18N2O2
Molecular Weight: 282.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cc1cnc(C(=O)/C=C/c2ccc(O)cc2)cn1
Standard InChI: InChI=1S/C17H18N2O2/c1-12(2)9-14-10-19-16(11-18-14)17(21)8-5-13-3-6-15(20)7-4-13/h3-8,10-12,20H,9H2,1-2H3/b8-5+
Standard InChI Key: YUXBARAKKNGZSH-VMPITWQZSA-N
Associated Targets(non-human)
Trichophyton mentagrophytes 4846 Activities
Mycobacterium tuberculosis 203094 Activities
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Chlorella vulgaris 142 Activities
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Spinacia oleracea 250 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: 282.34 | Molecular Weight (Monoisotopic): 282.1368 | AlogP: 3.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.03 | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -0.03 |
References
| 1. Opletalová V, Hartl J, Patel A, Palát K, Buchta V.. (2002) Ring substituted 3-phenyl-1-(2-pyrazinyl)-2-propen-1-ones as potential photosynthesis-inhibiting, antifungal and antimycobacterial agents., 57 (2): [PMID:11902656] [10.1016/s0014-827x(01)01187-9] |
Source
Source(1):