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ID: ALA1611650
Max Phase: Preclinical
Molecular Formula: C23H19BrN2OS2
Molecular Weight: 403.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1CC[n+]2c(-c3cccs3)csc21)c1ccc(-c2ccccc2)cc1.[Br-]
Standard InChI: InChI=1S/C23H19N2OS2.BrH/c26-21(19-10-8-18(9-11-19)17-5-2-1-3-6-17)15-24-12-13-25-20(16-28-23(24)25)22-7-4-14-27-22;/h1-11,14,16H,12-13,15H2;1H/q+1;/p-1
Standard InChI Key: LZJUYKOKJXBBGO-UHFFFAOYSA-M
Associated Targets(Human)
Lethal(3)malignant brain tumor-like protein 1 14536 Activities
DNA polymerase beta 23632 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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TAR DNA-binding protein 43 40113 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Calpain 2 1172 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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HSP40, subfamily A, putative 505 Activities
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INS1 2867 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: 403.55 | Molecular Weight (Monoisotopic): 403.0933 | AlogP: 5.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 24.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.34 | Np Likeness Score: -0.83 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):