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ID: ALA3211754
Max Phase: Preclinical
Molecular Formula: C23H19N3OS
Molecular Weight: 385.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2cccnc2)S/C(=N/Cc2ccccc2)N1Cc1ccccc1
Standard InChI: InChI=1S/C23H19N3OS/c27-22-21(14-20-12-7-13-24-15-20)28-23(25-16-18-8-3-1-4-9-18)26(22)17-19-10-5-2-6-11-19/h1-15H,16-17H2/b21-14-,25-23+
Standard InChI Key: VMDYTJZMWKJKAS-SXZIKPQKSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Neuropeptide S receptor 15785 Activities
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Beta-glucocerebrosidase 14647 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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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Streptokinase A 5805 Activities
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Nuclear receptor ROR-gamma 89407 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: 385.49 | Molecular Weight (Monoisotopic): 385.1249 | AlogP: 4.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.76 | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):