| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1809257
Max Phase: Preclinical
Molecular Formula: C26H39N7O3S
Molecular Weight: 529.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
Standard InChI: InChI=1S/C26H39N7O3S/c1-18(2)15-23(32-16-19-10-12-21(13-11-19)25(27)28)24(34)22(9-6-14-31-26(29)30)33-37(35,36)17-20-7-4-3-5-8-20/h3-5,7-8,10-13,18,22-23,32-33H,6,9,14-17H2,1-2H3,(H3,27,28)(H4,29,30,31)/t22-,23+/m1/s1
Standard InChI Key: PPVQRZZJMMPLIX-PKTZIBPZSA-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: 529.71 | Molecular Weight (Monoisotopic): 529.2835 | AlogP: 1.80 | #Rotatable Bonds: 16 |
| Polar Surface Area: 187.04 | Molecular Species: BASE | HBA: 6 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.62 | CX Basic pKa: 12.00 | CX LogP: 1.49 | CX LogD: -2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.10 | Np Likeness Score: -0.50 |
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):