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ID: ALA1311198
Max Phase: Preclinical
Molecular Formula: C27H23N5O3S
Molecular Weight: 497.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
Standard InChI: InChI=1S/C27H23N5O3S/c36-27(28-18-5-8-20(9-6-18)32-11-15-33-16-12-32)29-19-7-10-21-22(17-19)31-26(24-4-2-14-35-24)25(30-21)23-3-1-13-34-23/h1-10,13-14,17H,11-12,15-16H2,(H2,28,29,36)
Standard InChI Key: KBQUGQKOZBTLIO-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Troponin, cardiac muscle 276 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Ferritin light chain 43324 Activities
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Cruzipain 33337 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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H9c2 3506 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: 497.58 | Molecular Weight (Monoisotopic): 497.1522 | AlogP: 5.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.59 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.71 | CX Basic pKa: 1.17 | CX LogP: 5.41 | CX LogD: 5.41 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -1.64 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):