ID: ALA3694253
Chembl Id: CHEMBL3694253
PubChem CID: 44481106
Max Phase: Preclinical
Molecular Formula: C17H18N2OS
Molecular Weight: 298.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCNC(=O)c1ccc(-n2c(C)cc3ccccc32)s1
Standard InChI: InChI=1S/C17H18N2OS/c1-3-10-18-17(20)15-8-9-16(21-15)19-12(2)11-13-6-4-5-7-14(13)19/h4-9,11H,3,10H2,1-2H3,(H,18,20)
Standard InChI Key: OQYMMMMIAASALW-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: 298.41 | Molecular Weight (Monoisotopic): 298.1140 | AlogP: 4.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 34.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -1.73 |
| 1. (2014) Small molecule inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase, |
Source(1):
