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ID: ALA1592234
Max Phase: Preclinical
Molecular Formula: C28H23N3O4S
Molecular Weight: 497.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C(=O)O)c4)n2)Cc2cccc(C)c2O3)cc1
Standard InChI: InChI=1S/C28H23N3O4S/c1-16-9-11-18(12-10-16)25-30-26-22(14-19-6-3-5-17(2)24(19)35-26)27(31-25)36-15-23(32)29-21-8-4-7-20(13-21)28(33)34/h3-13H,14-15H2,1-2H3,(H,29,32)(H,33,34)
Standard InChI Key: YCDBRHFPFQVQKP-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Bloom syndrome protein 4248 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Cellular tumor antigen p53 48468 Activities
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DNA polymerase beta 23632 Activities
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ATP-dependent DNA helicase Q1 5575 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 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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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase kappa 8653 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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DNA polymerase eta 21678 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Uridine-cytidine kinase 2 58 Activities
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Associated Targets(non-human)
6-phospho-1-fructokinase 7870 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
| 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): 497.1409 | AlogP: 5.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.41 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.00 | CX Basic pKa: 3.15 | CX LogP: 6.70 | CX LogD: 3.88 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: -1.46 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. Okesli-Armlovich A, Gupta A, Jimenez M, Auld D, Liu Q, Bassik MC, Khosla C.. (2019) Discovery of small molecule inhibitors of human uridine-cytidine kinase 2 by high-throughput screening., 29 (18): [PMID:31420268] [10.1016/j.bmcl.2019.08.010] |
Source
Source(2):