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ID: ALA1564934
Max Phase: Preclinical
Molecular Formula: C13H10BrN3OS
Molecular Weight: 336.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(=S)Nc1ccccc1Br)c1cccnc1
Standard InChI: InChI=1S/C13H10BrN3OS/c14-10-5-1-2-6-11(10)16-13(19)17-12(18)9-4-3-7-15-8-9/h1-8H,(H2,16,17,18,19)
Standard InChI Key: QUHHLCVFCBUKCR-UHFFFAOYSA-N
Associated Targets(Human)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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
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Mechanisms of Action
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Properties
| Molecular Weight: 336.21 | Molecular Weight (Monoisotopic): 334.9728 | AlogP: 2.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.02 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.02 | CX Basic pKa: 3.58 | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -2.27 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):