Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1809260
Max Phase: Preclinical
Molecular Formula: C26H40N10O3S
Molecular Weight: 572.74
Molecule Type: Small molecule
Associated Items:
ID: ALA1809260
Max Phase: Preclinical
Molecular Formula: C26H40N10O3S
Molecular Weight: 572.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)NCCC[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
Standard InChI: InChI=1S/C26H40N10O3S/c27-24(28)20-12-10-18(11-13-20)16-35-21(8-4-14-33-25(29)30)23(37)22(9-5-15-34-26(31)32)36-40(38,39)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,21-22,35-36H,4-5,8-9,14-17H2,(H3,27,28)(H4,29,30,33)(H4,31,32,34)/t21-,22+/m0/s1
Standard InChI Key: NUFYRQVPEAXSPJ-FCHUYYIVSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 572.74 | Molecular Weight (Monoisotopic): 572.3006 | AlogP: 0.01 | #Rotatable Bonds: 18 |
Polar Surface Area: 248.94 | Molecular Species: BASE | HBA: 7 | HBD: 10 |
#RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 8.62 | CX Basic pKa: 12.23 | CX LogP: -0.71 | CX LogD: -6.66 |
Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.07 | Np Likeness Score: -0.49 |
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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