ID: ALA3694254
Chembl Id: CHEMBL3694254
PubChem CID: 44481107
Max Phase: Preclinical
Molecular Formula: C16H16N2OS2
Molecular Weight: 316.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1CC1)c1ccc(N2CCSc3ccccc32)s1
Standard InChI: InChI=1S/C16H16N2OS2/c19-16(17-11-5-6-11)14-7-8-15(21-14)18-9-10-20-13-4-2-1-3-12(13)18/h1-4,7-8,11H,5-6,9-10H2,(H,17,19)
Standard InChI Key: RNLKPTOJCXLFDG-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 316.45 | Molecular Weight (Monoisotopic): 316.0704 | AlogP: 3.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.93 | Np Likeness Score: -1.80 |
| 1. (2014) Small molecule inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase, |
Source(1):
