ID: ALA1809259
Chembl Id: CHEMBL1809259
PubChem CID: 56659852
Max Phase: Preclinical
Molecular Formula: C24H33N7O5S
Molecular Weight: 531.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)[C@H](CC(=O)O)NCc1ccc(C(=N)N)cc1
Standard InChI: InChI=1S/C24H33N7O5S/c25-23(26)18-10-8-16(9-11-18)14-30-20(13-21(32)33)22(34)19(7-4-12-29-24(27)28)31-37(35,36)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19-20,30-31H,4,7,12-15H2,(H3,25,26)(H,32,33)(H4,27,28,29)/t19-,20+/m1/s1
Standard InChI Key: JCMLGDHLWHMJCR-UXHICEINSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 531.64 | Molecular Weight (Monoisotopic): 531.2264 | AlogP: 0.22 | #Rotatable Bonds: 16 |
| Polar Surface Area: 224.34 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.35 | CX Basic pKa: 11.99 | CX LogP: -3.67 | CX LogD: -4.28 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.08 | Np Likeness Score: -0.41 |
| 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] |
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