ID: ALA3694251
Chembl Id: CHEMBL3694251
PubChem CID: 5741460
Max Phase: Preclinical
Molecular Formula: C18H15NO
Molecular Weight: 261.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccccc1/C=C/c1cc(O)c2ccccc2n1
Standard InChI: InChI=1S/C18H15NO/c1-13-6-2-3-7-14(13)10-11-15-12-18(20)16-8-4-5-9-17(16)19-15/h2-12H,1H3,(H,19,20)/b11-10+
Standard InChI Key: NUTJRCJUMGYLIV-ZHACJKMWSA-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: 261.32 | Molecular Weight (Monoisotopic): 261.1154 | AlogP: 4.42 | #Rotatable Bonds: 2 |
| 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: 9.62 | CX Basic pKa: 2.49 | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.49 |
| 1. (2014) Small molecule inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase, |
Source(1):
