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ID: ALA1578306
Max Phase: Preclinical
Molecular Formula: C18H13FN2O6S
Molecular Weight: 404.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O
Standard InChI: InChI=1S/C18H13FN2O6S/c1-27-14-7-11(6-13(16(14)22)21(25)26)8-15-17(23)20(18(24)28-15)9-10-2-4-12(19)5-3-10/h2-8,22H,9H2,1H3/b15-8-
Standard InChI Key: WGRXKPVROZXNSP-NVNXTCNLSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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Associated Targets(non-human)
env Envelope glycoprotein gp160 (755 Activities)
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Plasmodium falciparum (966862 Activities)
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Giardia (1682 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: 404.38 | Molecular Weight (Monoisotopic): 404.0478 | AlogP: 3.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.98 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.33 | CX Basic pKa: | CX LogP: 3.42 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -1.61 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):