| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4203644
Max Phase: Preclinical
Molecular Formula: C16H10N2OS
Molecular Weight: 278.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1ccc(O)cc1)c1nc2ccccc2s1
Standard InChI: InChI=1S/C16H10N2OS/c17-10-12(9-11-5-7-13(19)8-6-11)16-18-14-3-1-2-4-15(14)20-16/h1-9,19H/b12-9+
Standard InChI Key: PPQCPESDMTYAOT-FMIVXFBMSA-N
Associated Targets(non-human)
Probable L-lysine-epsilon aminotransferase 60 Activities
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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RAW264.7 28094 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: 278.34 | Molecular Weight (Monoisotopic): 278.0514 | AlogP: 4.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.94 | CX Basic pKa: 0.54 | CX LogP: 4.24 | CX LogD: 4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: -1.49 |
References
| 1. Reshma RS, Jeankumar VU, Kapoor N, Saxena S, Bobesh KA, Vachaspathy AR, Kolattukudy PE, Sriram D.. (2017) Mycobacterium tuberculosis lysine-ɛ-aminotransferase a potential target in dormancy: Benzothiazole based inhibitors., 25 (10): [PMID:28389113] [10.1016/j.bmc.2017.03.053] |
Source
Source(1):