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ID: ALA4215407
Max Phase: Preclinical
Molecular Formula: C26H30N4O6S
Molecular Weight: 526.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(=O)NO)CN(C(=O)C(C)C)C3)cc2)c2ccccc2n1
Standard InChI: InChI=1S/C26H30N4O6S/c1-17(2)24(31)30-15-26(16-30,25(32)28-33)29(4)37(34,35)21-11-9-20(10-12-21)36-14-19-13-18(3)27-23-8-6-5-7-22(19)23/h5-13,17,33H,14-16H2,1-4H3,(H,28,32)
Standard InChI Key: BQDVTMRZPWSYOT-UHFFFAOYSA-N
Associated Targets(Human)
ADAM17 3550 Activities
Hepatocyte 2737 Activities
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TK6 138 Activities
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ADAM9 81 Activities
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ADAM10 375 Activities
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Matrix metalloproteinase-1 7046 Activities
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Matrix metalloproteinase-2 6627 Activities
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Matrix metalloproteinase 3 3433 Activities
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Matrix metalloproteinase 7 1073 Activities
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Matrix metalloproteinase 8 1942 Activities
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Matrix metalloproteinase 9 6779 Activities
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Matrix metalloproteinase 12 1130 Activities
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Matrix metalloproteinase 13 4133 Activities
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Matrix metalloproteinase 14 1592 Activities
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HERG 29587 Activities
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Cytochrome P450 3A4 53859 Activities
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Associated Targets(non-human)
Salmonella typhimurium 15756 Activities
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Mus musculus 284745 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: 526.62 | Molecular Weight (Monoisotopic): 526.1886 | AlogP: 2.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 129.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.66 | CX Basic pKa: 5.02 | CX LogP: 2.16 | CX LogD: 2.13 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.34 | Np Likeness Score: -1.03 |
References
| 1. Boiteau JG, Ouvry G, Arlabosse JM, Astri S, Beillard A, Bhurruth-Alcor Y, Bonnary L, Bouix-Peter C, Bouquet K, Bourotte M, Cardinaud I, Comino C, Deprez B, Duvert D, Féret A, Hacini-Rachinel F, Harris CS, Luzy AP, Mathieu A, Millois C, Orsini N, Pascau J, Pinto A, Piwnica D, Polge G, Reitz A, Reversé K, Rodeville N, Rossio P, Spiesse D, Tabet S, Taquet N, Tomas L, Vial E, Hennequin LF.. (2018) Discovery and process development of a novel TACE inhibitor for the topical treatment of psoriasis., 26 (4): [PMID:28818461] [10.1016/j.bmc.2017.07.054] |
Source
Source(1):