ID: ALA3694252
Chembl Id: CHEMBL3694252
PubChem CID: 4037122
Max Phase: Preclinical
Molecular Formula: C18H23NO
Molecular Weight: 269.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC1CCCc2c1nc1ccccc1c2O
Standard InChI: InChI=1S/C18H23NO/c1-2-3-4-8-13-9-7-11-15-17(13)19-16-12-6-5-10-14(16)18(15)20/h5-6,10,12-13H,2-4,7-9,11H2,1H3,(H,19,20)
Standard InChI Key: BLBSNYYRLAWWDS-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: 269.39 | Molecular Weight (Monoisotopic): 269.1780 | AlogP: 4.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 33.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.04 | CX Basic pKa: 3.17 | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: 0.41 |
| 1. (2014) Small molecule inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase, |
Source(1):
