| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3639717
Max Phase: Preclinical
Molecular Formula: C24H30FN3O5S
Molecular Weight: 491.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCCCCC(=O)O
Standard InChI: InChI=1S/C24H30FN3O5S/c1-3-24(4-2,23(32)28-12-6-5-7-20(29)30)14-16-9-11-19(34-16)22(31)33-18-10-8-15(21(26)27)13-17(18)25/h8-11,13H,3-7,12,14H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)
Standard InChI Key: JBHHRVQRHSBNTN-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: 491.59 | Molecular Weight (Monoisotopic): 491.1890 | AlogP: 4.11 | #Rotatable Bonds: 13 |
| 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: 3.91 | CX Basic pKa: 10.94 | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.11 | Np Likeness Score: -0.76 |
References
| 1. (2015) Heteroarylcarboxylic acid ester derivative, |
| 2. (2016) Heteroarylcarboxylic acid ester derivative, |
Source
Source(1):