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ID: ALA1351576
Max Phase: Preclinical
Molecular Formula: C26H28FN7O2S
Molecular Weight: 521.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
Standard InChI: InChI=1S/C26H28FN7O2S/c1-18(2)9-14-29-26(36)24(19-10-12-28-13-11-19)33(16-22-4-3-15-37-22)23(35)17-34-31-25(30-32-34)20-5-7-21(27)8-6-20/h3-8,10-13,15,18,24H,9,14,16-17H2,1-2H3,(H,29,36)
Standard InChI Key: ZRLRCXYUGGYAEC-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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HTT Tchem Huntingtin (19182 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLA Tclin Alpha-galactosidase A (5444 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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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 521.62 | Molecular Weight (Monoisotopic): 521.2009 | AlogP: 3.87 | #Rotatable Bonds: 11 |
| Polar Surface Area: 105.90 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.00 | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: -2.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):