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ID: ALA3649363
Max Phase: Preclinical
Molecular Formula: C25H34ClN3O7S
Molecular Weight: 556.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(Cl)cc2C)CN1C(=O)OC(C)(C)C)C(=O)C(=O)NC1CC1
Standard InChI: InChI=1S/C25H34ClN3O7S/c1-6-18(21(30)23(32)27-16-8-9-16)28-22(31)19-12-17(13-29(19)24(33)36-25(3,4)5)37(34,35)20-10-7-15(26)11-14(20)2/h7,10-11,16-19H,6,8-9,12-13H2,1-5H3,(H,27,32)(H,28,31)/t17-,18+,19+/m1/s1
Standard InChI Key: GYPJWYCZYZSAOS-QYZOEREBSA-N
Associated Targets(Human)
CTSL Tclin Cathepsin L (3852 Activities)
CTSB Tchem Cathepsin B (3822 Activities)
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CTSS Tchem Cathepsin S (3285 Activities)
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CTSK Tchem Cathepsin K (3011 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: 556.08 | Molecular Weight (Monoisotopic): 555.1806 | AlogP: 2.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 138.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.74 | CX Basic pKa: | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.47 | Np Likeness Score: -1.12 |
References
| 1. (2014) Pyrrolidine derivatives, |
Source
Source(1):