| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3672884
Max Phase: Preclinical
Molecular Formula: C21H22FN3O5S
Molecular Weight: 447.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CC(C(=O)O)C1
Standard InChI: InChI=1S/C21H22FN3O5S/c1-21(2,20(29)25-9-12(10-25)18(26)27)8-13-4-6-16(31-13)19(28)30-15-5-3-11(17(23)24)7-14(15)22/h3-7,12H,8-10H2,1-2H3,(H3,23,24)(H,26,27)
Standard InChI Key: PRXOELBXTGUDLM-UHFFFAOYSA-N
Associated Targets(Human)
Enteropeptidase 772 Activities
Trypsin I 2306 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 447.49 | Molecular Weight (Monoisotopic): 447.1264 | AlogP: 2.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 133.78 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.93 | CX Basic pKa: 10.94 | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: -0.97 |
References
| 1. (2015) Heteroarylcarboxylic acid ester derivative, |
| 2. (2016) Heteroarylcarboxylic acid ester derivative, |
Source
Source(1):