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ID: ALA1551284
Max Phase: Preclinical
Molecular Formula: C22H16F2N6O2
Molecular Weight: 434.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(Nc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(CCC#N)c3n2)c1
Standard InChI: InChI=1S/C22H16F2N6O2/c1-32-17-5-2-4-16(11-17)27-22-26-12-18-20(29-22)30(7-3-6-25)21(31)19(28-18)13-8-14(23)10-15(24)9-13/h2,4-5,8-12H,3,7H2,1H3,(H,26,27,29)
Standard InChI Key: PRTKISAWUOHCGZ-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 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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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
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CASP1 Tchem Caspase-1 (6235 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)
Cruzipain (33337 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
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Mechanisms of Action
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Properties
| Molecular Weight: 434.41 | Molecular Weight (Monoisotopic): 434.1303 | AlogP: 3.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.72 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.70 | CX Basic pKa: 0.64 | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):