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ID: ALA4541720
Max Phase: Preclinical
Molecular Formula: C23H28N4O4S
Molecular Weight: 456.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CC(NC(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)N(C)N(C)C#N
Standard InChI: InChI=1S/C23H28N4O4S/c1-16(2)14-21(23(29)27(4)26(3)15-24)25-22(28)19-8-6-17(7-9-19)18-10-12-20(13-11-18)32(5,30)31/h6-13,16,21H,14H2,1-5H3,(H,25,28)
Standard InChI Key: XHBRHGRXSUUCGR-UHFFFAOYSA-N
Associated Targets(Human)
CTSB Tchem Cathepsin B (3822 Activities)
CTSS Tchem Cathepsin S (3285 Activities)
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CTSL Tclin Cathepsin L (3852 Activities)
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CTSK Tchem Cathepsin K (3011 Activities)
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MG-63 (795 Activities)
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Associated Targets(non-human)
Mmp9 Matrix metalloproteinase 9 (44 Activities)
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Mmp2 Matrix metalloproteinase-2 (12 Activities)
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Ctsk Cathepsin K (16 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: 456.57 | Molecular Weight (Monoisotopic): 456.1831 | AlogP: 2.69 | #Rotatable Bonds: 8 |
| Polar Surface Area: 110.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -0.84 |
References
| 1. Yuan XY, Ren Z, Wu Y, Bougault C, Brizuela L, Magne D, Buchet R, Mebarek S.. (2019) Design, synthesis and biological evaluation of inhibitors of cathepsin K on dedifferentiated chondrocytes., 27 (6): [PMID:30773420] [10.1016/j.bmc.2019.02.003] |
Source
Source(1):