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ID: ALA4064252
Max Phase: Preclinical
Molecular Formula: C16H16O6
Molecular Weight: 304.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)C[C@@H](C)[C@]12Oc1cc(O)cc(OC)c1C2=O
Standard InChI: InChI=1S/C16H16O6/c1-8-4-9(17)7-13(21-3)16(8)15(19)14-11(20-2)5-10(18)6-12(14)22-16/h5-8,18H,4H2,1-3H3/t8-,16+/m1/s1
Standard InChI Key: XDFGVAVOCNAUJB-BCTVWOGZSA-N
Associated Targets(Human)
OVCAR-3 48710 Activities
MDA-MB-231 73002 Activities
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MDA-MB-435 38290 Activities
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Associated Targets(non-human)
Nannizzia gypsea 2039 Activities
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Molecule Features
| Natural Product: Yes | 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
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Properties
| Molecular Weight: 304.30 | Molecular Weight (Monoisotopic): 304.0947 | AlogP: 1.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.71 | CX Basic pKa: | CX LogP: 1.42 | CX LogD: 1.25 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.90 | Np Likeness Score: 2.48 |
References
| 1. Paguigan ND, Al-Huniti MH, Raja HA, Czarnecki A, Burdette JE, González-Medina M, Medina-Franco JL, Polyak SJ, Pearce CJ, Croatt MP, Oberlies NH.. (2017) Chemoselective fluorination and chemoinformatic analysis of griseofulvin: Natural vs fluorinated fungal metabolites., 25 (20): [PMID:28802670] [10.1016/j.bmc.2017.07.041] |
Source
Source(1):