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ID: ALA472767
Max Phase: Preclinical
Molecular Formula: C22H24N2O3S
Molecular Weight: 396.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(SCc2ccccc2)=NC1c1ccc(OC)cc1
Standard InChI: InChI=1S/C22H24N2O3S/c1-4-27-21(25)19-15(2)23-22(28-14-16-8-6-5-7-9-16)24-20(19)17-10-12-18(26-3)13-11-17/h5-13,20H,4,14H2,1-3H3,(H,23,24)
Standard InChI Key: PJAYIYLMTNPVCQ-UHFFFAOYSA-N
Associated Targets(non-human)
Brugia malayi (1377 Activities)
Mastomys coucha (34 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: 396.51 | Molecular Weight (Monoisotopic): 396.1508 | AlogP: 4.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.22 | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -0.87 |
References
| 1. Singh BK, Mishra M, Saxena N, Yadav GP, Maulik PR, Sahoo MK, Gaur RL, Murthy PK, Tripathi RP.. (2008) Synthesis of 2-sulfanyl-6-methyl-1,4-dihydropyrimidines as a new class of antifilarial agents., 43 (12): [PMID:18339456] [10.1016/j.ejmech.2008.01.038] |
Source
Source(1):