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ID: ALA4081961
Max Phase: Preclinical
Molecular Formula: C17H17FO6
Molecular Weight: 336.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(F)c(OC)cc(OC)c1C2=O
Standard InChI: InChI=1S/C17H17FO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
Standard InChI Key: DQILFTAGYIWGAI-RBHXEPJQSA-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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Huh7.5.1 171 Activities
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Associated Targets(non-human)
Nannizzia gypsea 2039 Activities
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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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Properties
| Molecular Weight: 336.31 | Molecular Weight (Monoisotopic): 336.1009 | AlogP: 2.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.71 | CX LogD: 1.71 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: 1.63 |
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):