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SID24787985
ID: ALA1385904
Chembl Id: CHEMBL1385904
PubChem CID: 1042773
Max Phase: Preclinical
Molecular Formula: C16H11NO3
Molecular Weight: 265.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc2c3nc4ccccc4c-3c(O)oc2c1
Standard InChI: InChI=1S/C16H11NO3/c1-19-9-6-7-11-13(8-9)20-16(18)14-10-4-2-3-5-12(10)17-15(11)14/h2-8,18H,1H3
Standard InChI Key: XCJRYXGJPIIDGN-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 265.27 | Molecular Weight (Monoisotopic): 265.0739 | AlogP: 3.80 | #Rotatable Bonds: 1 |
Polar Surface Area: 55.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 6.81 | CX Basic pKa: 3.72 | CX LogP: 3.29 | CX LogD: 2.62 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: -0.09 |
References
1. PubChem BioAssay data set, |