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ID: ALA1392438
Max Phase: Preclinical
Molecular Formula: C21H18N4O2S2
Molecular Weight: 422.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CN2CN(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1
Standard InChI: InChI=1S/C21H18N4O2S2/c1-15-8-10-16(11-9-15)13-24-14-25(29(26,27)19-7-4-12-28-19)21-20(24)22-17-5-2-3-6-18(17)23-21/h2-12H,13-14H2,1H3
Standard InChI Key: CFYYXRQSXBUWPI-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Huntingtin 19182 Activities
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microRNA 21 64692 Activities
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Microtubule-associated protein tau 95507 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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Neuropeptide S receptor 15785 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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HEK293 82097 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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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Cruzipain 33337 Activities
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Streptokinase A 5805 Activities
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Plasmodium falciparum 966862 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: 422.54 | Molecular Weight (Monoisotopic): 422.0871 | AlogP: 4.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.20 | CX LogP: 5.43 | CX LogD: 5.43 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):