ID: ALA1883048
Chembl Id: CHEMBL1883048
PubChem CID: 49852511
Max Phase: Preclinical
Molecular Formula: C22H18FN3
Molecular Weight: 343.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
Standard InChI: InChI=1S/C22H18FN3/c23-19-10-12-20(13-11-19)25-24-14-18-16-26(15-17-6-2-1-3-7-17)22-9-5-4-8-21(18)22/h1-14,16,25H,15H2/b24-14+
Standard InChI Key: GDVXBXRWLCQFNJ-ZVHZXABRSA-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: 343.41 | Molecular Weight (Monoisotopic): 343.1485 | AlogP: 5.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.32 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.78 | CX LogP: 5.99 | CX LogD: 5.99 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.39 | Np Likeness Score: -1.76 |
| 1. PubChem BioAssay data set, |
Source(1):
