| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4206889
Max Phase: Preclinical
Molecular Formula: C21H12N2O2S2
Molecular Weight: 388.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)s1)c1nc2ccccc2s1
Standard InChI: InChI=1S/C21H12N2O2S2/c22-12-15(20-23-17-3-1-2-4-19(17)27-20)11-16-9-10-18(26-16)13-5-7-14(8-6-13)21(24)25/h1-11H,(H,24,25)/b15-11+
Standard InChI Key: NGVQAKXMOVTXMR-RVDMUPIBSA-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
| 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: 388.47 | Molecular Weight (Monoisotopic): 388.0340 | AlogP: 5.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.98 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.97 | CX Basic pKa: 0.52 | CX LogP: 5.76 | CX LogD: 2.59 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -1.61 |
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):