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ID: ALA3234730
Max Phase: Preclinical
Molecular Formula: C20H20N4O6
Molecular Weight: 349.39
Molecule Type: Small molecule
Associated Items:
ID: ALA3234730
Max Phase: Preclinical
Molecular Formula: C20H20N4O6
Molecular Weight: 349.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])O.c1ccc(OCCO/N=C2\c3ccccc3OCC2n2ccnc2)cc1
Standard InChI: InChI=1S/C20H19N3O3.HNO3/c1-2-6-16(7-3-1)24-12-13-26-22-20-17-8-4-5-9-19(17)25-14-18(20)23-11-10-21-15-23;2-1(3)4/h1-11,15,18H,12-14H2;(H,2,3,4)/b22-20+;
Standard InChI Key: DJQSCYQKXWKNPQ-QPNALZDCSA-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: 349.39 | Molecular Weight (Monoisotopic): 349.1426 | AlogP: 3.32 | #Rotatable Bonds: 6 |
Polar Surface Area: 57.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 6.69 | CX LogP: 3.22 | CX LogD: 3.17 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -0.76 |
1. Babazadeh-Qazijahani M, Badali H, Irannejad H, Afsarian MH, Emami S.. (2014) Imidazolylchromanones containing non-benzylic oxime ethers: synthesis and molecular modeling study of new azole antifungals selective against Cryptococcus gattii., 76 [PMID:24583607] [10.1016/j.ejmech.2014.02.019] |
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