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ID: ALA4087035
Max Phase: Preclinical
Molecular Formula: C17H16F6N6OS
Molecular Weight: 466.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1nc(Nc2ccc3ncsc3c2)nc(OC(C(F)(F)F)C(F)(F)F)n1
Standard InChI: InChI=1S/C17H16F6N6OS/c1-3-29(4-2)14-26-13(25-9-5-6-10-11(7-9)31-8-24-10)27-15(28-14)30-12(16(18,19)20)17(21,22)23/h5-8,12H,3-4H2,1-2H3,(H,25,26,27,28)
Standard InChI Key: UMBVKEUAYHSHHU-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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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: 466.41 | Molecular Weight (Monoisotopic): 466.1010 | AlogP: 4.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.06 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.67 | CX Basic pKa: 4.32 | CX LogP: 6.11 | CX LogD: 6.11 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.69 |
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):