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ID: ALA4783610
Max Phase: Preclinical
Molecular Formula: C19H18ClN3O3S
Molecular Weight: 403.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#CC1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2Cl)CC1
Standard InChI: InChI=1S/C19H18ClN3O3S/c20-15-8-4-5-9-17(15)27(25,26)23-16(12-14-6-2-1-3-7-14)18(24)22-19(13-21)10-11-19/h1-9,16,23H,10-12H2,(H,22,24)/t16-/m0/s1
Standard InChI Key: GVODRVUWACIZOR-INIZCTEOSA-N
Associated Targets(Human)
Cathepsin B 3822 Activities
Cathepsin K 3011 Activities
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Cathepsin L 3852 Activities
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Cathepsin S 3285 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 403.89 | Molecular Weight (Monoisotopic): 403.0757 | AlogP: 2.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.04 | CX Basic pKa: | CX LogP: 2.76 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -1.35 |
References
| 1. Lemke C,Cianni L,Feldmann C,Gilberg E,Yin J,Dos Reis Rocho F,de Vita D,Bartz U,Bajorath J,Montanari CA,Gütschow M. (2020) N-Sulfonyl dipeptide nitriles as inhibitors of human cathepsin S: In silico design, synthesis and biochemical characterization., 30 (18): [PMID:32763808] [10.1016/j.bmcl.2020.127420] |
Source
Source(1):