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ID: ALA1945071
Max Phase: Preclinical
Molecular Formula: C21H19FN4O
Molecular Weight: 362.41
Molecule Type: Small molecule
Associated Items:
ID: ALA1945071
Max Phase: Preclinical
Molecular Formula: C21H19FN4O
Molecular Weight: 362.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(Cn2cnc(C(=O)N(C#N)Cc3ccccc3F)c2C)cc1
Standard InChI: InChI=1S/C21H19FN4O/c1-15-7-9-17(10-8-15)11-26-14-24-20(16(26)2)21(27)25(13-23)12-18-5-3-4-6-19(18)22/h3-10,14H,11-12H2,1-2H3
Standard InChI Key: UVULXQHBNNHUAB-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: 362.41 | Molecular Weight (Monoisotopic): 362.1543 | AlogP: 3.81 | #Rotatable Bonds: 5 |
Polar Surface Area: 61.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 3.86 | CX LogP: 4.05 | CX LogD: 4.05 |
Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.53 |
1. Yang WC, Li J, Li J, Chen Q, Yang GF.. (2012) Novel synthetic methods for N-cyano-1H-imidazole-4-carboxamides and their fungicidal activity., 22 (3): [PMID:22189134] [10.1016/j.bmcl.2011.11.115] |
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