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ID: ALA4104629
Max Phase: Preclinical
Molecular Formula: C17H17ClO7
Molecular Weight: 368.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)[C@H](O)[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
Standard InChI: InChI=1S/C17H17ClO7/c1-7-14(20)8(19)5-11(24-4)17(7)16(21)12-9(22-2)6-10(23-3)13(18)15(12)25-17/h5-7,14,20H,1-4H3/t7-,14-,17+/m1/s1
Standard InChI Key: SJUXBYNINSBOOT-DKNUKLLMSA-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: 368.77 | Molecular Weight (Monoisotopic): 368.0663 | AlogP: 1.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.03 | CX Basic pKa: | CX LogP: 1.34 | CX LogD: 1.34 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: 1.94 |
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):