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ID: ALA3349330
Max Phase: Preclinical
Molecular Formula: C17H14F3N3O3
Molecular Weight: 365.31
Molecule Type: Small molecule
Associated Items:
ID: ALA3349330
Max Phase: Preclinical
Molecular Formula: C17H14F3N3O3
Molecular Weight: 365.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(/C(=N/C#N)N(C)CC(=O)O)cccc2c1C(F)(F)F
Standard InChI: InChI=1S/C17H14F3N3O3/c1-23(8-14(24)25)16(22-9-21)12-5-3-4-11-10(12)6-7-13(26-2)15(11)17(18,19)20/h3-7H,8H2,1-2H3,(H,24,25)/b22-16-
Standard InChI Key: DRZMSYNMNZRCPN-JWGURIENSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 365.31 | Molecular Weight (Monoisotopic): 365.0987 | AlogP: 3.11 | #Rotatable Bonds: 4 |
Polar Surface Area: 85.92 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 2.60 | CX Basic pKa: 1.50 | CX LogP: 2.59 | CX LogD: -0.68 |
Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -0.44 |
1. Wrobel J, Millen J, Sredy J, Dietrich A, Kelly JM, Gorham BJ, Sestanj K.. (1989) Orally active aldose reductase inhibitors derived from bioisosteric substitutions on tolrestat., 32 (11): [PMID:2509709] [10.1021/jm00131a012] |
Source(1):