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ID: ALA3422863
Max Phase: Preclinical
Molecular Formula: C22H14N2S2
Molecular Weight: 370.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2ccc(-c3ncncc3-c3csc4ccccc34)s2)cc1
Standard InChI: InChI=1S/C22H14N2S2/c1-2-6-15(7-3-1)19-10-11-21(26-19)22-17(12-23-14-24-22)18-13-25-20-9-5-4-8-16(18)20/h1-14H
Standard InChI Key: ODZNJEYARXRPMH-UHFFFAOYSA-N
Associated Targets(non-human)
Mycolicibacter terrae (137 Activities)
Mycobacterium tuberculosis (203094 Activities)
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Mus musculus (284745 Activities)
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Mycobacterium avium (4587 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: 370.50 | Molecular Weight (Monoisotopic): 370.0598 | AlogP: 6.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 25.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.14 | CX LogP: 6.03 | CX LogD: 6.03 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: -1.06 |
References
| 1. 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):