| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799671
Max Phase: Preclinical
Molecular Formula: C16H20ClN3O3S
Molecular Weight: 369.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)NC1(C#N)CC1
Standard InChI: InChI=1S/C16H20ClN3O3S/c1-11(2)8-14(15(21)19-16(10-18)6-7-16)20-24(22,23)13-5-3-4-12(17)9-13/h3-5,9,11,14,20H,6-8H2,1-2H3,(H,19,21)/t14-/m0/s1
Standard InChI Key: RLOIWJYMAZZFLS-AWEZNQCLSA-N
Associated Targets(Human)
Cathepsin B 3822 Activities
Cathepsin K 3011 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cathepsin L 3852 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cathepsin S 3285 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 369.87 | Molecular Weight (Monoisotopic): 369.0914 | AlogP: 2.21 | #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: 9.43 | CX Basic pKa: | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -1.55 |
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):