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ID: ALA1510581
Max Phase: Preclinical
Molecular Formula: C19H13NO6S
Molecular Weight: 383.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1cccs1
Standard InChI: InChI=1S/C19H13NO6S/c21-17(16-2-1-9-27-16)20-11-3-5-12(6-4-11)26-13-7-8-14(18(22)23)15(10-13)19(24)25/h1-10H,(H,20,21)(H,22,23)(H,24,25)
Standard InChI Key: VKKPSTNNWLZUQM-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Histone acetyltransferase GCN5 14285 Activities
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DNA polymerase iota 116820 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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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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M17 leucyl aminopeptidase 931 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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
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Properties
| Molecular Weight: 383.38 | Molecular Weight (Monoisotopic): 383.0464 | AlogP: 4.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.93 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.84 | CX Basic pKa: | CX LogP: 3.79 | CX LogD: -1.57 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):