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ID: ALA3197533
Max Phase: Preclinical
Molecular Formula: C19H14ClF3N4O2
Molecular Weight: 422.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/Nc1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C19H14ClF3N4O2/c1-11-16(10-24-25-14-6-2-4-12(8-14)18(28)29)17(20)27(26-11)15-7-3-5-13(9-15)19(21,22)23/h2-10,25H,1H3,(H,28,29)/b24-10+
Standard InChI Key: MBANIHBUPRBSDA-YSURURNPSA-N
Associated Targets(Human)
NFKB2 Tchem Nuclear factor NF-kappa-B complex (2307 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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microRNA 21 (64692 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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POLB Tchem DNA polymerase beta (23632 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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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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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VDR Tclin Vitamin D receptor (26531 Activities)
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HEK293 (82097 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
CAPN2 Calpain 2 (1172 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (162 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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vpr Aberrant vpr protein (14595 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: 422.79 | Molecular Weight (Monoisotopic): 422.0757 | AlogP: 5.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.51 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.72 | CX Basic pKa: 1.80 | CX LogP: 4.87 | CX LogD: 2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -2.03 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):