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ID: ALA1414049
Max Phase: Preclinical
Molecular Formula: C17H12BrN3O2S2
Molecular Weight: 434.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1
Standard InChI: InChI=1S/C17H12BrN3O2S2/c18-12-4-1-3-11(7-12)8-14-16(23)21(17(24)25-14)10-15(22)20-13-5-2-6-19-9-13/h1-9H,10H2,(H,20,22)/b14-8-
Standard InChI Key: CSODQBPDJVOVMB-ZSOIEALJSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Beta-glucocerebrosidase 14647 Activities
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1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5 45 Activities
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Perilipin-1/ABHD5 45 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Transcriptional regulator ERG 5589 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 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: 434.34 | Molecular Weight (Monoisotopic): 432.9554 | AlogP: 3.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.19 | CX Basic pKa: 4.38 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -2.51 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):