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ID: ALA1553179
Max Phase: Preclinical
Molecular Formula: C22H21FN6OS
Molecular Weight: 436.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1
Standard InChI: InChI=1S/C22H21FN6OS/c1-27-8-10-28(11-9-27)22-24-13-17-20(26-22)29(14-15-4-6-16(23)7-5-15)21(30)19(25-17)18-3-2-12-31-18/h2-7,12-13H,8-11,14H2,1H3
Standard InChI Key: XQKDSHZMYUGMMV-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
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CASP7 Tchem Caspase-7 (3146 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)
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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
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CASP1 Tchem Caspase-1 (6235 Activities)
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GLA Tclin Alpha-galactosidase A (5444 Activities)
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HBB Tbio Hemoglobin beta chain (329 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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lef Anthrax lethal factor (7585 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: 436.52 | Molecular Weight (Monoisotopic): 436.1482 | AlogP: 2.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.15 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.12 | CX LogP: 3.83 | CX LogD: 3.65 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):