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ID: ALA1440100
Max Phase: Preclinical
Molecular Formula: C21H25N3O2S
Molecular Weight: 383.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1c(SCC(N)=O)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
Standard InChI: InChI=1S/C21H25N3O2S/c1-2-11-24-19(26)17-18(23-20(24)27-13-16(22)25)15-8-4-3-7-14(15)12-21(17)9-5-6-10-21/h3-4,7-8H,2,5-6,9-13H2,1H3,(H2,22,25)
Standard InChI Key: CTMFWSUTSOKYKE-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
KCNH2 Tclin HERG (29587 Activities)
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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 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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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 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
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Mechanisms of Action
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Properties
| Molecular Weight: 383.52 | Molecular Weight (Monoisotopic): 383.1667 | AlogP: 3.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -1.42 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):