ID: ALA1391220
Chembl Id: CHEMBL1391220
PubChem CID: 2999173
Max Phase: Preclinical
Molecular Formula: C18H22O6
Molecular Weight: 334.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1ccc(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)o1
Standard InChI: InChI=1S/C18H22O6/c1-22-15(19)14-3-2-13(24-14)9-23-16(20)17-5-11-4-12(6-17)8-18(21,7-11)10-17/h2-3,11-12,21H,4-10H2,1H3
Standard InChI Key: WLOJPXBGRQFZAX-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: 334.37 | Molecular Weight (Monoisotopic): 334.1416 | AlogP: 2.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -0.42 |
| 1. PubChem BioAssay data set, |
Source(1):
