ID: ALA1542862
Chembl Id: CHEMBL1542862
PubChem CID: 3696529
Max Phase: Preclinical
Molecular Formula: C21H14O4
Molecular Weight: 330.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C(=O)c2c(C)oc3c2C(=O)C(=O)c2ccccc2-3)cc1
Standard InChI: InChI=1S/C21H14O4/c1-11-7-9-13(10-8-11)18(22)16-12(2)25-21-15-6-4-3-5-14(15)19(23)20(24)17(16)21/h3-10H,1-2H3
Standard InChI Key: LYTUULBNMPEELR-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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| Molecular Weight: 330.34 | Molecular Weight (Monoisotopic): 330.0892 | AlogP: 4.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.52 | Np Likeness Score: -0.05 |
| 1. PubChem BioAssay data set, |
Source(1):
