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ID: ALA3649413
Max Phase: Preclinical
Molecular Formula: C31H35Cl2N3O7S
Molecular Weight: 664.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CCOCC1
Standard InChI: InChI=1S/C31H35Cl2N3O7S/c1-2-24(27(37)29(39)34-21-11-15-43-16-12-21)35-28(38)25-17-22(44(41,42)26-6-4-3-5-23(26)33)18-36(25)30(40)31(13-14-31)19-7-9-20(32)10-8-19/h3-10,21-22,24-25H,2,11-18H2,1H3,(H,34,39)(H,35,38)/t22-,24+,25+/m1/s1
Standard InChI Key: YRDWNESAGCXMTG-VJTSUQJLSA-N
Associated Targets(Human)
CTSS Tchem Cathepsin S (3285 Activities)
CTSB Tchem Cathepsin B (3822 Activities)
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CTSK Tchem Cathepsin K (3011 Activities)
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CTSL Tclin Cathepsin L (3852 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: 664.61 | Molecular Weight (Monoisotopic): 663.1573 | AlogP: 3.23 | #Rotatable Bonds: 10 |
| 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: 11.66 | CX Basic pKa: | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.37 | Np Likeness Score: -0.85 |
References
| 1. (2014) Pyrrolidine derivatives, |
Source
Source(1):