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ID: ALA1302102
Max Phase: Preclinical
Molecular Formula: C20H21N5O4S
Molecular Weight: 427.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccncc4)o3)cc2)C1
Standard InChI: InChI=1S/C20H21N5O4S/c1-14-3-2-12-25(13-14)30(27,28)17-6-4-15(5-7-17)18(26)22-20-24-23-19(29-20)16-8-10-21-11-9-16/h4-11,14H,2-3,12-13H2,1H3,(H,22,24,26)
Standard InChI Key: WNUYQICYSXCZNW-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
HTT Tchem Huntingtin (19182 Activities)
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microRNA 21 (64692 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 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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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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GMNN Tbio Geminin (128009 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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Associated Targets(non-human)
fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 427.49 | Molecular Weight (Monoisotopic): 427.1314 | AlogP: 2.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 118.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.31 | CX Basic pKa: 2.46 | CX LogP: 1.81 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -2.12 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):