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ID: ALA3672875
Max Phase: Preclinical
Molecular Formula: C20H21FN4O3S
Molecular Weight: 416.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCCC#N
Standard InChI: InChI=1S/C20H21FN4O3S/c1-20(2,19(27)25-9-3-8-22)11-13-5-7-16(29-13)18(26)28-15-6-4-12(17(23)24)10-14(15)21/h4-7,10H,3,9,11H2,1-2H3,(H3,23,24)(H,25,27)
Standard InChI Key: NCNMXHNAIQAZJK-UHFFFAOYSA-N
Associated Targets(Human)
Enteropeptidase 772 Activities
Trypsin I 2306 Activities
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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: 416.48 | Molecular Weight (Monoisotopic): 416.1318 | AlogP: 2.99 | #Rotatable Bonds: 8 |
| Polar Surface Area: 129.06 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.94 | CX LogP: 3.11 | CX LogD: 0.73 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.20 | Np Likeness Score: -1.28 |
References
| 1. (2015) Heteroarylcarboxylic acid ester derivative, |
| 2. (2016) Heteroarylcarboxylic acid ester derivative, |
Source
Source(1):