| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1809255
Max Phase: Preclinical
Molecular Formula: C34H46N8O5S
Molecular Weight: 678.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NCc1ccc(C(=N)N)cc1
Standard InChI: InChI=1S/C34H46N8O5S/c35-32(36)28-18-16-25(17-19-28)22-41-29(14-7-8-20-40-34(44)47-23-26-10-3-1-4-11-26)31(43)30(15-9-21-39-33(37)38)42-48(45,46)24-27-12-5-2-6-13-27/h1-6,10-13,16-19,29-30,41-42H,7-9,14-15,20-24H2,(H3,35,36)(H,40,44)(H4,37,38,39)/t29-,30+/m0/s1
Standard InChI Key: HGSIMSMWHRVLJD-XZWHSSHBSA-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: 678.86 | Molecular Weight (Monoisotopic): 678.3312 | AlogP: 2.85 | #Rotatable Bonds: 21 |
| Polar Surface Area: 225.37 | Molecular Species: BASE | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.62 | CX Basic pKa: 12.01 | CX LogP: 2.27 | CX LogD: -1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.05 | Np Likeness Score: -0.46 |
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):