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ID: ALA1992564
Max Phase: Preclinical
Molecular Formula: C30H31N5O7S
Molecular Weight: 434.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1/C(=C/C=C/c2n(C)c3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[n+]2C)C(C)(C)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
Standard InChI: InChI=1S/C23H24N5O4.C7H8O3S/c1-23(2)15-9-6-7-10-16(15)24(3)21(23)11-8-12-22-25(4)17-13-19(27(29)30)20(28(31)32)14-18(17)26(22)5;1-6-2-4-7(5-3-6)11(8,9)10/h6-14H,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
Standard InChI Key: MYQXDERWPVRDCS-UHFFFAOYSA-M
Associated Targets(Human)
DNA polymerase eta 21678 Activities
HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Low molecular weight phosphotyrosine protein phosphatase 1161 Activities
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Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Matrix metalloproteinase 14 1592 Activities
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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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DNA repair protein RAD52 homolog 856 Activities
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Alpha-synuclein 10960 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Phosphoglycerate kinase, glycosomal 2184 Activities
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Putative uncharacterized protein 6616 Activities
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Aberrant vpr protein 14595 Activities
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Phosphoglycerate kinase 480 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: 434.48 | Molecular Weight (Monoisotopic): 434.1823 | AlogP: 4.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.90 | CX LogP: 0.44 | CX LogD: 0.44 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -0.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):