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ID: ALA3354673
Max Phase: Preclinical
Molecular Formula: C18H13N3O2
Molecular Weight: 303.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2cc[nH]c2c1)c1c[nH]c2ccccc2c1=O
Standard InChI: InChI=1S/C18H13N3O2/c22-17-13-3-1-2-4-15(13)20-10-14(17)18(23)21-12-6-5-11-7-8-19-16(11)9-12/h1-10,19H,(H,20,22)(H,21,23)
Standard InChI Key: XPRGZRFECLBYKZ-UHFFFAOYSA-N
Associated Targets(Human)
GABA-A receptor; agonist GABA site 140 Activities
Cystic fibrosis transmembrane conductance regulator 2075 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Canis familiaris 36305 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: 303.32 | Molecular Weight (Monoisotopic): 303.1008 | AlogP: 3.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.75 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.57 | CX Basic pKa: | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -0.94 |
References
| 1. Lowe JA.. (2014) Discovery heralds new approach to the treatment of cystic fibrosis., 57 (23): [PMID:25384240] [10.1021/jm5016928] |
| 2. Hadida S, Van Goor F, Zhou J, Arumugam V, McCartney J, Hazlewood A, Decker C, Negulescu P, Grootenhuis PD.. (2014) Discovery of N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide (VX-770, ivacaftor), a potent and orally bioavailable CFTR potentiator., 57 (23): [PMID:25441013] [10.1021/jm5012808] |
Source
Source(1):