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ID: ALA3672876
Max Phase: Preclinical
Molecular Formula: C20H22FN7O3S
Molecular Weight: 459.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCCc1nnn[nH]1
Standard InChI: InChI=1S/C20H22FN7O3S/c1-20(2,19(30)24-8-7-16-25-27-28-26-16)10-12-4-6-15(32-12)18(29)31-14-5-3-11(17(22)23)9-13(14)21/h3-6,9H,7-8,10H2,1-2H3,(H3,22,23)(H,24,30)(H,25,26,27,28)
Standard InChI Key: ASUXORKUDJSWOW-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: 459.51 | Molecular Weight (Monoisotopic): 459.1489 | AlogP: 1.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 159.73 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.42 | CX Basic pKa: 10.94 | CX LogP: 1.70 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.16 | Np Likeness Score: -1.60 |
References
| 1. (2015) Heteroarylcarboxylic acid ester derivative, |
| 2. (2016) Heteroarylcarboxylic acid ester derivative, |
Source
Source(1):