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ID: ALA4079174
Max Phase: Preclinical
Molecular Formula: C13H13F4N5O
Molecular Weight: 331.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nc(Nc2ccccc2)nc(OCC(F)(F)C(F)F)n1
Standard InChI: InChI=1S/C13H13F4N5O/c1-18-10-20-11(19-8-5-3-2-4-6-8)22-12(21-10)23-7-13(16,17)9(14)15/h2-6,9H,7H2,1H3,(H2,18,19,20,21,22)
Standard InChI Key: UFPNHTFOOMLHLD-UHFFFAOYSA-N
Associated Targets(Human)
Cystic fibrosis transmembrane conductance regulator 2075 Activities
Anoctamin-1 229 Activities
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HT-29 80576 Activities
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Solute carrier family 12 member 2 75 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 331.27 | Molecular Weight (Monoisotopic): 331.1056 | AlogP: 2.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.52 | CX Basic pKa: 4.72 | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.39 |
References
| 1. Lee S, Phuan PW, Felix CM, Tan JA, Levin MH, Verkman AS.. (2017) Nanomolar-Potency Aminophenyl-1,3,5-triazine Activators of the Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) Chloride Channel for Prosecretory Therapy of Dry Eye Diseases., 60 (3): [PMID:28099811] [10.1021/acs.jmedchem.6b01792] |
Source
Source(1):