| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3672879
Max Phase: Preclinical
Molecular Formula: C28H28FN3O7S
Molecular Weight: 569.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1cc(C(=O)O)cc(C(=O)OC)c1
Standard InChI: InChI=1S/C28H28FN3O7S/c1-4-28(5-2,27(37)32-18-11-16(24(33)34)10-17(12-18)25(35)38-3)14-19-7-9-22(40-19)26(36)39-21-8-6-15(23(30)31)13-20(21)29/h6-13H,4-5,14H2,1-3H3,(H3,30,31)(H,32,37)(H,33,34)
Standard InChI Key: OXNWGHGTGKAZFK-UHFFFAOYSA-N
Associated Targets(Human)
Enteropeptidase 772 Activities
Trypsin I 2306 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 569.61 | Molecular Weight (Monoisotopic): 569.1632 | AlogP: 4.86 | #Rotatable Bonds: 11 |
| Polar Surface Area: 168.87 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.69 | CX Basic pKa: 10.94 | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.11 | Np Likeness Score: -0.86 |
References
| 1. (2015) Heteroarylcarboxylic acid ester derivative, |
| 2. (2016) Heteroarylcarboxylic acid ester derivative, |
Source
Source(1):