| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1809258
Max Phase: Preclinical
Molecular Formula: C29H37N7O3S
Molecular Weight: 563.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NCc1ccc(C(=N)N)cc1
Standard InChI: InChI=1S/C29H37N7O3S/c30-28(31)24-15-13-22(14-16-24)19-35-26(18-21-8-3-1-4-9-21)27(37)25(12-7-17-34-29(32)33)36-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,13-16,25-26,35-36H,7,12,17-20H2,(H3,30,31)(H4,32,33,34)/t25-,26+/m1/s1
Standard InChI Key: FLWUPTRCXWFCHH-FTJBHMTQSA-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: 563.73 | Molecular Weight (Monoisotopic): 563.2679 | AlogP: 1.99 | #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: 8.61 | CX Basic pKa: 12.00 | CX LogP: 1.89 | CX LogD: -1.82 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.08 | Np Likeness Score: -0.48 |
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):