ID: ALA1486207
Chembl Id: CHEMBL1486207
PubChem CID: 728514
Max Phase: Preclinical
Molecular Formula: C18H13NO6
Molecular Weight: 339.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1
Standard InChI: InChI=1S/C18H13NO6/c1-24-18(23)11-6-8-12(9-7-11)25-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-9H,10H2,1H3
Standard InChI Key: RBCBGASUKQTMAS-UHFFFAOYSA-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: 339.30 | Molecular Weight (Monoisotopic): 339.0743 | AlogP: 1.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -0.80 |
| 1. PubChem BioAssay data set, |
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