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ID: ALA1904501
Max Phase: Preclinical
Molecular Formula: C16H11NO3
Molecular Weight: 265.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(=Cc1nc2ccccc2o1)c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C16H11NO3/c1-2-4-13-12(3-1)17-16(20-13)8-6-11-5-7-14-15(9-11)19-10-18-14/h1-9H,10H2
Standard InChI Key: DPSXZXQPFAYPNZ-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Nuclear receptor subfamily 0 group B member 1 493 Activities
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Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 20705 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: 265.27 | Molecular Weight (Monoisotopic): 265.0739 | AlogP: 3.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.22 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -0.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):