| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3903777
Max Phase: Preclinical
Molecular Formula: C25H24FN3O6S
Molecular Weight: 513.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@H](C(=O)O)c1ccc(O)cc1
Standard InChI: InChI=1S/C25H24FN3O6S/c1-25(2,24(34)29-20(22(31)32)13-3-6-15(30)7-4-13)12-16-8-10-19(36-16)23(33)35-18-9-5-14(21(27)28)11-17(18)26/h3-11,20,30H,12H2,1-2H3,(H3,27,28)(H,29,34)(H,31,32)/t20-/m0/s1
Standard InChI Key: XXVYMALEOOTBKD-FQEVSTJZSA-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: 513.55 | Molecular Weight (Monoisotopic): 513.1370 | AlogP: 3.61 | #Rotatable Bonds: 9 |
| Polar Surface Area: 162.80 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.48 | CX Basic pKa: 10.93 | CX LogP: 2.81 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: -0.65 |
References
| 1. (2015) Heteroarylcarboxylic acid ester derivative, |
| 2. (2016) Heteroarylcarboxylic acid ester derivative, |
Source
Source(1):