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SID17386668
ID: ALA1572208
Chembl Id: CHEMBL1572208
PubChem CID: 990752
Max Phase: Preclinical
Molecular Formula: C24H17NO4
Molecular Weight: 383.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COC(=O)c1c(C(=O)OC)c2cccc3cc(-c4ccccc4)c4ccc1c4n32
Standard InChI: InChI=1S/C24H17NO4/c1-28-23(26)20-17-12-11-16-18(14-7-4-3-5-8-14)13-15-9-6-10-19(25(15)22(16)17)21(20)24(27)29-2/h3-13H,1-2H3
Standard InChI Key: LIIFDTHXUURYEU-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: 383.40 | Molecular Weight (Monoisotopic): 383.1158 | AlogP: 4.92 | #Rotatable Bonds: 3 |
Polar Surface Area: 57.01 | Molecular Species: ┄ | HBA: 5 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.64 | CX LogD: 4.64 |
Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -0.17 |
References
1. PubChem BioAssay data set, |