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1,2-bis(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethoxy)ethane ID: ALA4291360
PubChem CID: 145987365
Max Phase: Preclinical
Molecular Formula: C22H20F4N6O2
Molecular Weight: 476.43
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Fc1ccc(C(Cn2cncn2)OCCOC(Cn2cncn2)c2ccc(F)cc2F)c(F)c1
Standard InChI: InChI=1S/C22H20F4N6O2/c23-15-1-3-17(19(25)7-15)21(9-31-13-27-11-29-31)33-5-6-34-22(10-32-14-28-12-30-32)18-4-2-16(24)8-20(18)26/h1-4,7-8,11-14,21-22H,5-6,9-10H2
Standard InChI Key: RKVHCOFUDUFEJW-UHFFFAOYSA-N
Molfile:
RDKit 2D
34 37 0 0 0 0 0 0 0 0999 V2000
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17.3401 -6.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0481 -7.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7578 -6.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7549 -6.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0463 -5.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0479 -8.1911 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
19.4611 -5.7305 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
18.0439 -4.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7504 -4.5087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4593 -4.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3349 -4.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6309 -5.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6287 -4.9280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8550 -4.6788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3790 -5.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8585 -5.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.1658 -4.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5775 -4.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2869 -4.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9949 -4.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9947 -3.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2807 -3.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5756 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7027 -4.9041 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
22.2772 -2.4506 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
20.8665 -3.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8636 -2.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1602 -3.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1545 -2.0498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0646 -1.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2647 -1.0727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8585 -1.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4075 -2.3872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
3 7 1 0
5 8 1 0
6 9 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 14 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 13 2 0
11 18 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 19 1 0
21 25 1 0
23 26 1 0
24 27 1 0
27 28 1 0
27 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 30 1 0
29 18 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 476.43Molecular Weight (Monoisotopic): 476.1584AlogP: 3.64#Rotatable Bonds: 11Polar Surface Area: 79.88Molecular Species: NEUTRALHBA: 8HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 2.31CX LogP: 3.30CX LogD: 3.30Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.24Np Likeness Score: -0.94
References 1. Zhang Y, Damu GLV, Cui SF, Mi JL, Tangadanchu VKR, Zhou CH.. (2017) Discovery of potential antifungal triazoles: design, synthesis, biological evaluation, and preliminary antifungal mechanism exploration., 8 (8): [PMID:30108874 ] [10.1039/C7MD00112F ]