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ID: ALA4873384
Max Phase: Preclinical
Molecular Formula: C16H18Cl2N4O3
Molecular Weight: 385.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)[C@@H](CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)N1
Standard InChI: InChI=1S/C16H18Cl2N4O3/c17-10-7-11(18)9-12(8-10)21-3-5-22(6-4-21)14(23)2-1-13-15(24)20-16(25)19-13/h7-9,13H,1-6H2,(H2,19,20,24,25)/t13-/m1/s1
Standard InChI Key: YINSFKOGVSNIAY-CYBMUJFWSA-N
Associated Targets(Human)
ADAMTS5 711 Activities
ADAMTS1 32 Activities
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ADAMTS4 425 Activities
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Matrix metalloproteinase-2 6627 Activities
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Matrix metalloproteinase 14 1592 Activities
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ADAM17 3550 Activities
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ADAM9 81 Activities
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ADAM10 375 Activities
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Caspase-3 3632 Activities
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Cathepsin D 3201 Activities
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Dipeptidyl peptidase IV 7109 Activities
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Matrix metalloproteinase-1 7046 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 13 4133 Activities
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Matrix metalloproteinase 12 1130 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 385.25 | Molecular Weight (Monoisotopic): 384.0756 | AlogP: 1.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.64 | CX Basic pKa: 0.11 | CX LogP: 1.35 | CX LogD: 1.33 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.22 |
References
| 1. Brebion F, Gosmini R, Deprez P, Varin M, Peixoto C, Alvey L, Jary H, Bienvenu N, Triballeau N, Blanque R, Cottereaux C, Christophe T, Vandervoort N, Mollat P, Touitou R, Leonard P, De Ceuninck F, Botez I, Monjardet A, van der Aar E, Amantini D.. (2021) Discovery of GLPG1972/S201086, a Potent, Selective, and Orally Bioavailable ADAMTS-5 Inhibitor for the Treatment of Osteoarthritis., 64 (6.0): [PMID:33719441] [10.1021/acs.jmedchem.0c02008] |
Source
Source(1):