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ID: ALA3649414
Max Phase: Preclinical
Molecular Formula: C29H33Cl2N3O7S
Molecular Weight: 638.57
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)NCCOC
Standard InChI: InChI=1S/C29H33Cl2N3O7S/c1-3-22(25(35)27(37)32-14-15-41-2)33-26(36)23-16-20(42(39,40)24-7-5-4-6-21(24)31)17-34(23)28(38)29(12-13-29)18-8-10-19(30)11-9-18/h4-11,20,22-23H,3,12-17H2,1-2H3,(H,32,37)(H,33,36)/t20-,22+,23+/m1/s1
Standard InChI Key: KIDPFKMKRUSRRX-PUHATCMVSA-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: 638.57 | Molecular Weight (Monoisotopic): 637.1416 | AlogP: 2.69 | #Rotatable Bonds: 12 |
| 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: 11.56 | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.27 | Np Likeness Score: -0.97 |
References
| 1. (2014) Pyrrolidine derivatives, |
Source
Source(1):