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ID: ALA4520267
Max Phase: Preclinical
Molecular Formula: C23H21FN2O3
Molecular Weight: 392.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
Standard InChI: InChI=1S/C23H21FN2O3/c24-14-18(27)15-25-23(29)21(13-16-7-2-1-3-8-16)26-22(28)20-12-6-10-17-9-4-5-11-19(17)20/h1-12,21H,13-15H2,(H,25,29)(H,26,28)/t21-/m0/s1
Standard InChI Key: VMVOHHPQIAPYHG-NRFANRHFSA-N
Associated Targets(Human)
ATG4B Tchem Cysteine protease ATG4B (985 Activities)
HEK-293T (167025 Activities)
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CTSD Tchem Cathepsin D (3201 Activities)
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CTSG Tchem Cathepsin G (2304 Activities)
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TPSB2 Tchem Tryptase beta-2 (22 Activities)
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ELANE Tclin Leukocyte elastase (8173 Activities)
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PSMB2 Tclin 20S proteasome (530 Activities)
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CASP2 Tchem Caspase-2 (173 Activities)
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CASP3 Tchem Caspase-3 (3632 Activities)
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CASP7 Tchem Caspase-7 (3146 Activities)
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CASP8 Tchem Caspase-8 (1006 Activities)
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CASP9 Tchem Caspase-9 (154 Activities)
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CTSB Tchem Cathepsin B (3822 Activities)
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CAPN2 Tchem Calpain1/2 (15 Activities)
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ACE Tclin Angiotensin-converting enzyme (1423 Activities)
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ECE1 Tchem Endothelin-converting enzyme 1 (674 Activities)
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MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)
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MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)
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MMP9 Tchem Matrix metalloproteinase 9 (6779 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
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Properties
| Molecular Weight: 392.43 | Molecular Weight (Monoisotopic): 392.1536 | AlogP: 2.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.04 | CX Basic pKa: | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -0.55 |
References
| 1. Qiu Z, Kuhn B, Aebi J, Lin X, Ding H, Zhou Z, Xu Z, Xu D, Han L, Liu C, Qiu H, Zhang Y, Haap W, Riemer C, Stahl M, Qin N, Shen HC, Tang G.. (2016) Discovery of Fluoromethylketone-Based Peptidomimetics as Covalent ATG4B (Autophagin-1) Inhibitors., 7 (8): [PMID:27563406] [10.1021/acsmedchemlett.6b00208] |
| 2. Yang G, Li Y, Zhao Y, Ouyang L, Chen Y, Liu B, Liu J.. (2021) Targeting Atg4B for cancer therapy: Chemical mediators., 209 [PMID:33077263] [10.1016/j.ejmech.2020.112917] |
| 3. Xie Y, Fan S, Ni D, Wan W, Xu P, Ding Y, Zhang R, Lu J, Zhang N, Zhang Y, Xiao W, Zhao K, Luo C.. (2023) An ATG4B inhibitor blocks autophagy and sensitizes Sorafenib inhibition activities in HCC tumor cells., 84 [PMID:37018878] [10.1016/j.bmc.2023.117262] |
Source
Source(1):