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ID: ALA1345650
Max Phase: Preclinical
Molecular Formula: C15H10BrN3O2S
Molecular Weight: 376.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-n2c(S)nnc2-c2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C15H10BrN3O2S/c16-11-5-1-9(2-6-11)13-17-18-15(22)19(13)12-7-3-10(4-8-12)14(20)21/h1-8H,(H,18,22)(H,20,21)
Standard InChI Key: UYQAITQKGOMXCK-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Putative uncharacterized protein 6616 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: 376.24 | Molecular Weight (Monoisotopic): 374.9677 | AlogP: 3.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.55 | CX Basic pKa: 1.11 | CX LogP: 4.00 | CX LogD: 0.99 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -1.67 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):