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ID: ALA3214428
Max Phase: Preclinical
Molecular Formula: C20H15FN2O
Molecular Weight: 318.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C\c1ccccc1F)c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C20H15FN2O/c21-19-9-5-4-8-18(19)14-22-23-20(24)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-14H,(H,23,24)/b22-14-
Standard InChI Key: SWUCTNXBUFYTRZ-HMAPJEAMSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
Niemann-Pick C1 protein 18985 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 318.35 | Molecular Weight (Monoisotopic): 318.1168 | AlogP: 4.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.55 | CX Basic pKa: 0.94 | CX LogP: 4.75 | CX LogD: 4.75 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -1.60 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):