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ID: ALA4580214
Max Phase: Preclinical
Molecular Formula: C25H34N2O5S
Molecular Weight: 474.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C#Cc1cc(N(CC(=O)N2CCOCC2)C(=O)[C@H]2CC[C@H](C)CC2)c(C(=O)O)s1
Standard InChI: InChI=1S/C25H34N2O5S/c1-17-5-7-18(8-6-17)23(29)27(16-21(28)26-11-13-32-14-12-26)20-15-19(9-10-25(2,3)4)33-22(20)24(30)31/h15,17-18H,5-8,11-14,16H2,1-4H3,(H,30,31)/t17-,18-
Standard InChI Key: CJMUCUZDSIJPFR-IYARVYRRSA-N
Associated Targets(Human)
CYP2E1 Tchem Cytochrome P450 2E1 (2174 Activities)
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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NR1I2 Tchem Pregnane X receptor (6667 Activities)
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CYP3A4 Tclin Cytochrome P450 (380 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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POLA1 Tclin DNA polymerase alpha subunit (225 Activities)
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Huh-7 (12904 Activities)
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Associated Targets(non-human)
NS3 protease (56 Activities)
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NS3 NS3 protease (146 Activities)
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NS3 NS3 (1121 Activities)
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NS5A Nonstructural protein 5A (2812 Activities)
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MDCK (10148 Activities)
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NS5B Hepatitis C virus NS5B RNA-dependent RNA polymerase (3026 Activities)
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Hepatitis C virus (23859 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 |
|---|
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: 474.62 | Molecular Weight (Monoisotopic): 474.2188 | AlogP: 3.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.15 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.57 | CX Basic pKa: | CX LogP: 4.10 | CX LogD: 0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.66 | Np Likeness Score: -1.00 |
References
| 1. Court JJ, Poisson C, Ardzinski A, Bilimoria D, Chan L, Chandupatla K, Chauret N, Collier PN, Das SK, Denis F, Dorsch W, Iyer G, Lauffer D, L'Heureux L, Li P, Luisi BS, Mani N, Nanthakumar S, Nicolas O, Rao BG, Ronkin S, Selliah S, Shawgo RS, Tang Q, Waal ND, Yannopoulos CG, Green J.. (2016) Discovery of Novel Thiophene-Based, Thumb Pocket 2 Allosteric Inhibitors of the Hepatitis C NS5B Polymerase with Improved Potency and Physicochemical Profiles., 59 (13): [PMID:27366941] [10.1021/acs.jmedchem.6b00541] |
| 2. Li P, Dorsch W, Lauffer DJ, Bilimoria D, Chauret N, Court JJ, Das SK, Denis F, Mani N, Nanthakumar S, Nicolas O, Rao BG, Ronkin S, Selliah S, Shawgo RS, Stearns R, Tang Q, Waal ND, Green J.. (2017) Discovery of Novel Allosteric HCV NS5B Inhibitors. 2. Lactam-Containing Thiophene Carboxylates., 8 (2): [PMID:28197321] [10.1021/acsmedchemlett.6b00479] |
Source
Source(1):