| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3672883
Max Phase: Preclinical
Molecular Formula: C25H32FN3O5S
Molecular Weight: 505.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCCCCCC(=O)O
Standard InChI: InChI=1S/C25H32FN3O5S/c1-3-25(4-2,24(33)29-13-7-5-6-8-21(30)31)15-17-10-12-20(35-17)23(32)34-19-11-9-16(22(27)28)14-18(19)26/h9-12,14H,3-8,13,15H2,1-2H3,(H3,27,28)(H,29,33)(H,30,31)
Standard InChI Key: ACEUOZVTHUQNKZ-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: 505.61 | Molecular Weight (Monoisotopic): 505.2047 | AlogP: 4.50 | #Rotatable Bonds: 14 |
| Polar Surface Area: 142.57 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 10.94 | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.10 | Np Likeness Score: -0.71 |
References
| 1. (2015) Heteroarylcarboxylic acid ester derivative, |
| 2. (2016) Heteroarylcarboxylic acid ester derivative, |
Source
Source(1):