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ID: ALA563306
Max Phase: Preclinical
Molecular Formula: C22H22N6O3S
Molecular Weight: 450.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1
Standard InChI: InChI=1S/C22H22N6O3S/c1-17-11-21(8-9-22(17)28-16-24-25-26-28)32(29,30)27(15-19-6-4-10-23-13-19)14-18-5-3-7-20(12-18)31-2/h3-13,16H,14-15H2,1-2H3
Standard InChI Key: DSUVCQQLIVKLSM-UHFFFAOYSA-N
Associated Targets(Human)
Carboxypeptidase B 100 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Prelamin-A/C 36751 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Carboxypeptidase B 26 Activities
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Carboxypeptidase A1 174 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Ferritin light chain 43324 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 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: 450.52 | Molecular Weight (Monoisotopic): 450.1474 | AlogP: 2.77 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.10 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.81 | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -2.41 |
References
| 1. Fernández D, Avilés FX, Vendrell J.. (2009) A new type of five-membered heterocyclic inhibitors of basic metallocarboxypeptidases., 44 (8): [PMID:19386397] [10.1016/j.ejmech.2009.03.034] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(2):