| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1809249
Max Phase: Preclinical
Molecular Formula: C31H43N7O5S
Molecular Weight: 625.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)N1CCN(C(=O)C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCc2ccc(C(=N)N)cc2)CC1
Standard InChI: InChI=1S/C31H43N7O5S/c1-22(2)36-15-17-37(18-16-36)28(39)19-26(35-44(42,43)21-24-7-4-3-5-8-24)31(41)38-14-6-9-27(38)30(40)34-20-23-10-12-25(13-11-23)29(32)33/h3-5,7-8,10-13,22,26-27,35H,6,9,14-21H2,1-2H3,(H3,32,33)(H,34,40)/t26-,27+/m1/s1
Standard InChI Key: SUVKWOLSDPDTDN-SXOMAYOGSA-N
Associated Targets(Human)
Transmembrane protease serine 11D 59 Activities
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: 625.80 | Molecular Weight (Monoisotopic): 625.3046 | AlogP: 1.01 | #Rotatable Bonds: 12 |
| Polar Surface Area: 169.00 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.55 | CX Basic pKa: 11.48 | CX LogP: -0.26 | CX LogD: -1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.20 | Np Likeness Score: -1.17 |
References
| 1. Sielaff F, Böttcher-Friebertshäuser E, Meyer D, Saupe SM, Volk IM, Garten W, Steinmetzer T.. (2011) Development of substrate analogue inhibitors for the human airway trypsin-like protease HAT., 21 (16): [PMID:21741839] [10.1016/j.bmcl.2011.06.033] |
Source
Source(1):