| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3672878
Max Phase: Preclinical
Molecular Formula: C27H26FN3O7S
Molecular Weight: 555.58
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)O)c1
Standard InChI: InChI=1S/C27H26FN3O7S/c1-3-27(4-2,26(37)31-17-10-15(23(32)33)9-16(11-17)24(34)35)13-18-6-8-21(39-18)25(36)38-20-7-5-14(22(29)30)12-19(20)28/h5-12H,3-4,13H2,1-2H3,(H3,29,30)(H,31,37)(H,32,33)(H,34,35)
Standard InChI Key: NEIQENFRFQTURN-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: 555.58 | Molecular Weight (Monoisotopic): 555.1475 | AlogP: 4.77 | #Rotatable Bonds: 11 |
| Polar Surface Area: 179.87 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.39 | CX Basic pKa: 10.94 | CX LogP: 3.67 | CX LogD: 0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.10 | Np Likeness Score: -0.89 |
References
| 1. (2015) Heteroarylcarboxylic acid ester derivative, |
| 2. (2016) Heteroarylcarboxylic acid ester derivative, |
Source
Source(1):