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ID: ALA3194756
Max Phase: Preclinical
Molecular Formula: C27H24N4O6S
Molecular Weight: 532.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C)c(N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S(=O)(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C27H24N4O6S/c1-19-8-9-20(2)25(16-19)30(38(35,36)24-6-4-3-5-7-24)18-27(32)29-28-17-23-14-15-26(37-23)21-10-12-22(13-11-21)31(33)34/h3-17H,18H2,1-2H3,(H,29,32)/b28-17+
Standard InChI Key: URKSBZTWUIBZHQ-OGLMXYFKSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Neuropeptide S receptor 15785 Activities
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Arachidonate 15-lipoxygenase, type II 7244 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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Mothers against decapentaplegic homolog 3 68039 Activities
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Glucagon-like peptide 1 receptor 111429 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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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Ephrin type-A receptor 4 273 Activities
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Cruzipain 33337 Activities
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Inositol monophosphatase 1 16203 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
| 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: 532.58 | Molecular Weight (Monoisotopic): 532.1417 | AlogP: 4.82 | #Rotatable Bonds: 9 |
| Polar Surface Area: 135.12 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.03 | CX Basic pKa: | CX LogP: 5.09 | CX LogD: 5.09 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.19 | Np Likeness Score: -2.00 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):