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ID: ALA1604196
Max Phase: Preclinical
Molecular Formula: C15H11NO2S2
Molecular Weight: 301.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)Cc1sc(-c2ccccc2)nc1-c1cccs1
Standard InChI: InChI=1S/C15H11NO2S2/c17-13(18)9-12-14(11-7-4-8-19-11)16-15(20-12)10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)
Standard InChI Key: CDQHUGOFVVCKHQ-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Relaxin receptor 1 6345 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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)
Inositol monophosphatase 1 16203 Activities
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Luciferin 4-monooxygenase 66902 Activities
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T-complex protein 1 subunit beta 5007 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: 301.39 | Molecular Weight (Monoisotopic): 301.0231 | AlogP: 4.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.75 | CX Basic pKa: 1.01 | CX LogP: 4.24 | CX LogD: 1.64 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):