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ID: ALA4521189
Max Phase: Preclinical
Molecular Formula: C17H11Cl3N4O2S2
Molecular Weight: 473.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2ccc(Cl)cc2s1)NN1C(=O)CSC1c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C17H11Cl3N4O2S2/c18-8-1-3-10(11(20)5-8)15-24(14(25)7-27-15)23-16(26)22-17-21-12-4-2-9(19)6-13(12)28-17/h1-6,15H,7H2,(H2,21,22,23,26)
Standard InChI Key: NHGSYDYGULZDKI-UHFFFAOYSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
4-aminobutyrate aminotransferase, mitochondrial 4 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 473.79 | Molecular Weight (Monoisotopic): 471.9389 | AlogP: 5.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.55 | CX Basic pKa: | CX LogP: 5.25 | CX LogD: 5.04 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.91 |
References
| 1. Jamal Gilani S, Zaheen Hassan M, Sarim Imam S, Kala C, Prakash Dixit S.. (2019) Novel benzothiazole hydrazine carboxamide hybrid scaffolds as potential in vitro GABA AT enzyme inhibitors: Synthesis, molecular docking and antiepileptic evaluation., 29 (14): [PMID:31084949] [10.1016/j.bmcl.2019.05.007] |
Source
Source(1):