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(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-(4-methyl-5-(2-phenylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydrofuran-3-ol ID: ALA5279309
Max Phase: Preclinical
Molecular Formula: C22H24FN3O3
Molecular Weight: 397.45
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ncnc2c1c(C1CC1c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F
Standard InChI: InChI=1S/C22H24FN3O3/c1-12-18-16(15-8-14(15)13-6-4-3-5-7-13)9-26(20(18)25-11-24-12)21-22(2,23)19(28)17(10-27)29-21/h3-7,9,11,14-15,17,19,21,27-28H,8,10H2,1-2H3/t14?,15?,17-,19-,21-,22-/m1/s1
Standard InChI Key: YJMSLCPOPARCIC-GEZYMAPPSA-N
Molfile:
RDKit 2D
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-1.4345 -2.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1796 -1.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3546 -1.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0995 -2.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0580 -0.9388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2774 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0497 -0.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 -0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8319 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4451 -0.3441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2761 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4938 -1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0454 1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 -2.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4451 -3.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7670 -3.7482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 -3.0227 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6986 -2.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3791 1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3782 0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7917 2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6169 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0275 3.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6149 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7937 3.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3773 3.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 1 1 0
4 6 1 1
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 6 1 0
9 11 1 0
12 11 2 0
13 12 1 0
14 13 2 0
10 14 1 0
11 15 1 0
2 16 1 1
16 17 1 0
1 18 1 6
5 19 1 0
5 20 1 1
8 21 1 0
21 22 1 0
21 23 1 0
23 22 1 0
22 24 1 0
25 24 2 0
26 25 1 0
27 26 2 0
28 27 1 0
29 28 2 0
24 29 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 397.45Molecular Weight (Monoisotopic): 397.1802AlogP: 2.99#Rotatable Bonds: 4Polar Surface Area: 80.40Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.58CX Basic pKa: 5.26CX LogP: 2.46CX LogD: 2.46Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.71Np Likeness Score: 0.54
References 1. Yao G, Yu J, Lin C, Zhu Y, Duan A, Li M, Yuan J, Zhang J.. (2022) Design, synthesis, and biological evaluation of novel 2'-methyl-2'-fluoro-6-methyl-7-alkynyl-7-deazapurine nucleoside analogs as anti-Zika virus agents., 234 [PMID:35306290 ] [10.1016/j.ejmech.2022.114275 ]