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ID: ALA3199367
Max Phase: Preclinical
Molecular Formula: C23H18F4N2O4
Molecular Weight: 462.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N/N=C/c2ccc(OC)c(COc3c(F)c(F)cc(F)c3F)c2)cc1
Standard InChI: InChI=1S/C23H18F4N2O4/c1-31-16-6-4-14(5-7-16)23(30)29-28-11-13-3-8-19(32-2)15(9-13)12-33-22-20(26)17(24)10-18(25)21(22)27/h3-11H,12H2,1-2H3,(H,29,30)/b28-11+
Standard InChI Key: KRAXBZCIHBHHCS-IPBVOBEMSA-N
Associated Targets(Human)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 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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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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HepG2 (196354 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 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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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 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
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Properties
| Molecular Weight: 462.40 | Molecular Weight (Monoisotopic): 462.1203 | AlogP: 4.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 69.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.70 | CX Basic pKa: 0.38 | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: -1.29 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):