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ID: ALA5198665
Max Phase: Preclinical
Molecular Formula: C20H19F3N6O3S
Molecular Weight: 480.47
Associated Items:
Representations
Canonical SMILES: Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N2)n1
Standard InChI: InChI=1S/C20H19F3N6O3S/c1-10-6-11(7-24)8-26-14(10)16(30)28-13-5-4-12(21)15(27-13)19(2)9-33(31,32)20(3,17(22)23)18(25)29-19/h4-6,8,17H,9H2,1-3H3,(H2,25,29)(H,27,28,30)/t19-,20-/m0/s1
Standard InChI Key: IWBMTMOXRFICLO-PMACEKPBSA-N
Associated Targets(Human)
BACE1 Tchem Beta-secretase 1 (15641 Activities)
KCNH2 Tclin HERG (29587 Activities)
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CTSD Tchem Cathepsin D (3201 Activities)
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CTSE Tchem Cathepsin E (189 Activities)
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REN Tclin Renin (5251 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
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NR1I2 Tchem Pregnane X receptor (6667 Activities)
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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)
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SCN2A Tclin Sodium channel protein type II alpha subunit (504 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Rhesus monkey (3147 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 480.47 | Molecular Weight (Monoisotopic): 480.1191 | AlogP: 2.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 148.69 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.53 | CX Basic pKa: 5.70 | CX LogP: 1.87 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.61 | Np Likeness Score: -1.25 |
References
| 1. Taoka BM, Wu WL, Hao J, Dolmaski M, Wang H, Levorse D, Orth P, Hyde LA, Smith B, Michener MS, Kennedy ME, Parker EM, Cumming JN.. (2022) Design and discovery of C2-fluoroalkyl iminothiazine dioxides as BACE inhibitors., 56 [PMID:34838652] [10.1016/j.bmcl.2021.128463] |
Source
Source(1):