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ID: ALA1466362
Max Phase: Preclinical
Molecular Formula: C22H22N4O2S
Molecular Weight: 406.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
Standard InChI: InChI=1S/C22H22N4O2S/c23-9-15-29-22-24-20-7-6-18(25-11-13-28-14-12-25)16-19(20)21(27)26(22)10-8-17-4-2-1-3-5-17/h1-7,16H,8,10-15H2
Standard InChI Key: QVKYORAMLMVMNW-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
HTT Tchem Huntingtin (19182 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Streptococcus (3973 Activities)
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Streptococcus sp. 'group A' (3417 Activities)
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Cruzipain (33337 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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ska Streptokinase A (5805 Activities)
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Plasmodium falciparum (966862 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 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: 406.51 | Molecular Weight (Monoisotopic): 406.1463 | AlogP: 3.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.70 | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -2.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):