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ID: ALA3298058
Max Phase: Preclinical
Molecular Formula: C12H8N2S2
Molecular Weight: 244.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1csc(-c2ccc(-c3ccncn3)s2)c1
Standard InChI: InChI=1S/C12H8N2S2/c1-2-11(15-7-1)12-4-3-10(16-12)9-5-6-13-8-14-9/h1-8H
Standard InChI Key: SCMHIYCRXHXJAJ-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis (203094 Activities)
Mycobacterium avium (4587 Activities)
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Mycolicibacter terrae (137 Activities)
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Mus musculus (284745 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: 244.34 | Molecular Weight (Monoisotopic): 244.0129 | AlogP: 3.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 25.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.28 | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.68 | Np Likeness Score: -1.50 |
References
| 1. Kravchenko MA, Verbitskiy EV, Medvinskiy ID, Rusinov GL, Charushin VN.. (2014) Synthesis and antituberculosis activity of novel 5-styryl-4-(hetero)aryl-pyrimidines via combination of the Pd-catalyzed Suzuki cross-coupling and S(N)(H) reactions., 24 (14): [PMID:24856062] [10.1016/j.bmcl.2014.05.006] |
| 2. Verbitskiy EV, Cheprakova EM, Slepukhin PA, Kravchenko MA, Skornyakov SN, Rusinov GL, Chupakhin ON, Charushin VN.. (2015) Synthesis, and structure-activity relationship for C(4) and/or C(5) thienyl substituted pyrimidines, as a new family of antimycobacterial compounds., 97 [PMID:25982331] [10.1016/j.ejmech.2015.05.007] |
Source
Source(1):