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ID: ALA4856943
Max Phase: Preclinical
Molecular Formula: C18H22Cl2N4O3
Molecular Weight: 413.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
Standard InChI: InChI=1S/C18H22Cl2N4O3/c1-11(10-18(2)16(26)21-17(27)22-18)15(25)24-5-3-23(4-6-24)14-8-12(19)7-13(20)9-14/h7-9,11H,3-6,10H2,1-2H3,(H2,21,22,26,27)
Standard InChI Key: KTSVBNSBXWVDTE-UHFFFAOYSA-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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ADAM17 3550 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: 413.31 | Molecular Weight (Monoisotopic): 412.1069 | AlogP: 2.27 | #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: 8.90 | CX Basic pKa: 0.18 | CX LogP: 2.33 | CX LogD: 2.31 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -1.06 |
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):