| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3672882
Max Phase: Preclinical
Molecular Formula: C24H28FN3O5S
Molecular Weight: 489.57
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]1CC[C@@H](C(=O)O)CC1
Standard InChI: InChI=1S/C24H28FN3O5S/c1-24(2,23(32)28-15-6-3-13(4-7-15)21(29)30)12-16-8-10-19(34-16)22(31)33-18-9-5-14(20(26)27)11-17(18)25/h5,8-11,13,15H,3-4,6-7,12H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)/t13-,15+
Standard InChI Key: QEZAEHZBTXJQOF-OTVXOJSOSA-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 |
|---|
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: 489.57 | Molecular Weight (Monoisotopic): 489.1734 | AlogP: 3.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 142.57 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.14 | CX Basic pKa: 10.94 | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.19 | Np Likeness Score: -0.91 |
References
| 1. (2015) Heteroarylcarboxylic acid ester derivative, |
| 2. (2016) Heteroarylcarboxylic acid ester derivative, |
Source
Source(1):