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ID: ALA3649374
Max Phase: Preclinical
Molecular Formula: C29H30Cl2FN3O6S
Molecular Weight: 638.54
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)cc2F)CC1)C(=O)C(=O)NC1CC1
Standard InChI: InChI=1S/C29H30Cl2FN3O6S/c1-2-22(25(36)27(38)33-17-8-9-17)34-26(37)23-14-18(42(40,41)24-6-4-3-5-20(24)31)15-35(23)28(39)29(11-12-29)19-10-7-16(30)13-21(19)32/h3-7,10,13,17-18,22-23H,2,8-9,11-12,14-15H2,1H3,(H,33,38)(H,34,37)/t18-,22+,23+/m1/s1
Standard InChI Key: OQVJUAAFCYLUII-LEOXJPRUSA-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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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: 638.54 | Molecular Weight (Monoisotopic): 637.1216 | AlogP: 3.35 | #Rotatable Bonds: 10 |
| Polar Surface Area: 129.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.43 | CX Basic pKa: | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.38 | Np Likeness Score: -1.03 |
References
| 1. (2014) Pyrrolidine derivatives, |
Source
Source(1):