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2-(1H-imidazol-1-yl)-3-(trifluoromethyl)imidazo[1,2-a]pyrido[3,2-e]pyrazin-6(5H)-one
ID: ALA5209014
PubChem CID: 168297294
Max Phase: Preclinical
Molecular Formula: C13H7F3N6O
Molecular Weight: 320.23
Associated Items:
Names and Identifiers
Canonical SMILES: O=c1[nH]c2cc(C(F)(F)F)c(-n3ccnc3)nc2n2ccnc12
Standard InChI: InChI=1S/C13H7F3N6O/c14-13(15,16)7-5-8-10(20-9(7)21-3-1-17-6-21)22-4-2-18-11(22)12(23)19-8/h1-6H,(H,19,23)
Standard InChI Key: GDZVLWJCLHAHHI-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 26 0 0 0 0 0 0 0 0999 V2000
-0.7752 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0606 0.7432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6513 0.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6513 -0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0588 -0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7752 -0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3658 0.7439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0804 0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0804 -0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3658 -0.9064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7952 -0.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4898 0.7435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7952 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 1.7353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5759 1.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6937 0.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5375 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3581 1.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 -0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2041 -0.5017 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9009 -1.6266 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0759 -1.6266 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
1 6 1 0
6 5 2 0
3 7 1 0
8 7 1 0
9 8 1 0
10 9 1 0
4 10 1 0
9 11 2 0
1 12 1 0
13 12 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 12 1 0
8 17 2 0
7 18 1 0
18 19 2 0
19 17 1 0
6 20 1 0
20 21 1 0
20 23 1 0
20 22 1 0
M END
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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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Calculated Properties
Molecular Weight: 320.23 | Molecular Weight (Monoisotopic): 320.0633 | AlogP: 1.78 | #Rotatable Bonds: 1 |
Polar Surface Area: 80.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 5.80 | CX LogP: 1.84 | CX LogD: 1.84 |
Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -1.54 |
References
1. Jiang X, Wu K, Bai R, Zhang P, Zhang Y.. (2022) Functionalized quinoxalinones as privileged structures with broad-ranging pharmacological activities., 229 [PMID:34998058] [10.1016/j.ejmech.2021.114085] |