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ID: ALA3856092
Max Phase: Preclinical
Molecular Formula: C16H11N7O5S
Molecular Weight: 413.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccccc2[N+](=O)[O-])c1=O
Standard InChI: InChI=1S/C16H11N7O5S/c17-16(29)21-15(24)14(19-18-11-3-1-2-4-12(11)23(27)28)13(20-21)9-5-7-10(8-6-9)22(25)26/h1-8,20H,(H2,17,29)/b19-18+
Standard InChI Key: DBQLLQGFGQEFFS-VHEBQXMUSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Microtubule-associated protein tau 95507 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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Serine-protein kinase ATM 4198 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Cellular tumor antigen p53 48468 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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DNA polymerase kappa 8653 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 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: 413.38 | Molecular Weight (Monoisotopic): 413.0542 | AlogP: 3.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 174.81 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.16 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 1.72 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.28 | Np Likeness Score: -1.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):