ID: ALA3694250
Chembl Id: CHEMBL3694250
PubChem CID: 2823698
Max Phase: Preclinical
Molecular Formula: C15H9ClFIN2
Molecular Weight: 398.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1cc(I)ccc1Nc1ccnc2cc(Cl)ccc12
Standard InChI: InChI=1S/C15H9ClFIN2/c16-9-1-3-11-13(5-6-19-15(11)7-9)20-14-4-2-10(18)8-12(14)17/h1-8H,(H,19,20)
Standard InChI Key: SGYXYQQGWNUEIG-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: 398.61 | Molecular Weight (Monoisotopic): 397.9483 | AlogP: 5.38 | #Rotatable Bonds: 2 |
| Polar Surface Area: 24.92 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.37 | CX LogP: 5.25 | CX LogD: 5.21 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.59 | Np Likeness Score: -1.90 |
| 1. (2014) Small molecule inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase, |
Source(1):
