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ID: ALA1503251
Max Phase: Preclinical
Molecular Formula: C23H19NO6
Molecular Weight: 405.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1C
Standard InChI: InChI=1S/C23H19NO6/c1-13-3-4-15(11-14(13)2)21(25)24-16-5-7-17(8-6-16)30-18-9-10-19(22(26)27)20(12-18)23(28)29/h3-12H,1-2H3,(H,24,25)(H,26,27)(H,28,29)
Standard InChI Key: FHIYBDUACNKHBF-UHFFFAOYSA-N
Associated Targets(Human)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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LAP M17 leucyl aminopeptidase (931 Activities)
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Luciferin 4-monooxygenase (66902 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: 405.41 | Molecular Weight (Monoisotopic): 405.1212 | AlogP: 4.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.93 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.84 | CX Basic pKa: | CX LogP: 4.91 | CX LogD: -0.45 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -0.98 |
References
| 1. PubChem BioAssay data set, |
| 2. Kumar A, Bhowmick K, Vikramdeo KS, Mondal N, Subbarao N, Dhar SK.. (2017) Designing novel inhibitors against histone acetyltransferase (HAT: GCN5) of Plasmodium falciparum., 138 [PMID:28644986] [10.1016/j.ejmech.2017.06.009] |
Source
Source(2):