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ID: ALA3649404
Max Phase: Preclinical
Molecular Formula: C28H31Cl2N3O6S
Molecular Weight: 608.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1
Standard InChI: InChI=1S/C28H31Cl2N3O6S/c1-3-21(24(34)26(36)31-4-2)32-25(35)22-15-19(40(38,39)23-8-6-5-7-20(23)30)16-33(22)27(37)28(13-14-28)17-9-11-18(29)12-10-17/h5-12,19,21-22H,3-4,13-16H2,1-2H3,(H,31,36)(H,32,35)/t19-,21+,22+/m1/s1
Standard InChI Key: YGOOSESWCCPOHN-HJNYFJLDSA-N
Associated Targets(Human)
CTSS Tchem Cathepsin S (3285 Activities)
CTSB Tchem Cathepsin B (3822 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: 608.54 | Molecular Weight (Monoisotopic): 607.1311 | AlogP: 3.07 | #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: 11.77 | CX Basic pKa: | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.40 | Np Likeness Score: -0.92 |
References
| 1. (2014) Pyrrolidine derivatives, |
Source
Source(1):