| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3649362
Max Phase: Preclinical
Molecular Formula: C26H37N3O7S
Molecular Weight: 535.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(C)cc2C)CN1C(=O)OC(C)(C)C)C(=O)C(=O)NC1CC1
Standard InChI: InChI=1S/C26H37N3O7S/c1-7-19(22(30)24(32)27-17-9-10-17)28-23(31)20-13-18(14-29(20)25(33)36-26(4,5)6)37(34,35)21-11-8-15(2)12-16(21)3/h8,11-12,17-20H,7,9-10,13-14H2,1-6H3,(H,27,32)(H,28,31)/t18-,19+,20+/m1/s1
Standard InChI Key: QRSOHXRHLMGTSV-AABGKKOBSA-N
Associated Targets(Human)
CTSB Tchem Cathepsin B (3822 Activities)
CTSS Tchem Cathepsin S (3285 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CTSK Tchem Cathepsin K (3011 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CTSL Tclin Cathepsin L (3852 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 535.66 | Molecular Weight (Monoisotopic): 535.2352 | AlogP: 2.20 | #Rotatable Bonds: 8 |
| 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: 11.80 | CX Basic pKa: | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.49 | Np Likeness Score: -1.01 |
References
| 1. (2014) Pyrrolidine derivatives, |
Source
Source(1):