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ID: ALA205903
Max Phase: Preclinical
Molecular Formula: C16H11ClF3N3O3S
Molecular Weight: 417.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cc2cc(Cl)ccc2[nH]1
Standard InChI: InChI=1S/C16H11ClF3N3O3S/c17-10-5-6-12-9(7-10)8-13(21-12)15(24)22-23-27(25,26)14-4-2-1-3-11(14)16(18,19)20/h1-8,21,23H,(H,22,24)
Standard InChI Key: FMEATHLTTIYICN-UHFFFAOYSA-N
Associated Targets(Human)
BCAT1 Tchem Branched-chain-amino-acid transferase (80 Activities)
Associated Targets(non-human)
Bcat1 Branched-chain-amino-acid transferase (1 Activities)
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Bcat2 Branched-chain-amino-acid transferase (1 Activities)
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Rattus norvegicus (775804 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: 417.80 | Molecular Weight (Monoisotopic): 417.0162 | AlogP: 3.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.06 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.04 | CX Basic pKa: | CX LogP: 3.34 | CX LogD: 3.12 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -1.99 |
References
| 1. Hu LY, Boxer PA, Kesten SR, Lei HJ, Wustrow DJ, Moreland DW, Zhang L, Ahn K, Ryder TR, Liu X, Rubin JR, Fahnoe K, Carroll RT, Dutta S, Fahnoe DC, Probert AW, Roof RL, Rafferty MF, Kostlan CR, Scholten JD, Hood M, Ren XD, Schielke GP, Su TZ, Taylor CP, Mistry A, McConnell P, Hasemann C, Ohren J.. (2006) The design and synthesis of human branched-chain amino acid aminotransferase inhibitors for treatment of neurodegenerative diseases., 16 (9): [PMID:16143519] [10.1016/j.bmcl.2005.07.058] |
Source
Source(1):