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ID: ALA1883870
Max Phase: Preclinical
Molecular Formula: C15H14N2O4
Molecular Weight: 286.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1
Standard InChI: InChI=1S/C15H14N2O4/c1-3-6-20-15(18)12-9(2)21-14(17)10(8-16)13(12)11-5-4-7-19-11/h3-5,7,13H,1,6,17H2,2H3
Standard InChI Key: TZAZQBPEONRNLR-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor subfamily 0 group B member 1 493 Activities
HepG2 196354 Activities
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HEK293 82097 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 4 11476 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: 286.29 | Molecular Weight (Monoisotopic): 286.0954 | AlogP: 2.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.11 | CX LogP: 1.32 | CX LogD: 1.32 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -1.32 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):