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IFIDANCITINIB ID: ALA4594441
Cas Number: 1236667-40-5
PubChem CID: 46851625
Product Number: I610943, Order Now?
Max Phase: Phase
Molecular Formula: C20H18FN5O3
Molecular Weight: 395.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: Ati-502 | Ifidancitinib | A-301 | ATI-502 | ifidancitinib|ATI-502|1236667-40-5|Ifidancitinib [INN]|A-301|R105E71J13|UNII-R105E71J13|2(3H)-Benzoxazolone, 5-((2-((4-fluoro-3-methoxy-5-methylphenyl)amino)-5-methyl-4-pyrimidinyl)amino)-|5-((2-((4-Fluoro-3-methoxy-5-methylphenyl)amino)-5-methyl-4-pyrimidinyl)amino)-2(3H)-benzoxazolone|5-((2-(4-Fluoro-3-methoxy-5-methylphenylamino)-5-methylpyrimidin-4-yl)amino)benzo(d)oxazol-2(3H)-one|5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]a Show More⌵
Canonical SMILES: COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F
Standard InChI: InChI=1S/C20H18FN5O3/c1-10-6-13(8-16(28-3)17(10)21)24-19-22-9-11(2)18(26-19)23-12-4-5-15-14(7-12)25-20(27)29-15/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26)
Standard InChI Key: OYFMQDVLFYKOPZ-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
4.9361 1.8513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4243 1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2446 1.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9361 0.5124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1521 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4332 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7192 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7192 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0050 2.0091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5767 2.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5767 2.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1375 1.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1375 0.7693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5767 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5767 -0.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 -0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0050 -0.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7192 -0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4332 -0.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7192 -1.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4332 -2.1205 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0050 -2.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0050 -2.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7192 -3.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 -1.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 0.7693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4332 2.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1521 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
5 4 1 0
5 6 2 0
6 7 1 0
8 7 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
15 14 2 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
21 22 1 0
23 21 2 0
23 24 1 0
24 25 1 0
26 23 1 0
17 26 2 0
27 15 1 0
10 27 2 0
28 8 1 0
29 28 2 0
29 5 1 0
1 29 1 0
M END
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: YesAvailability: 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: 395.39Molecular Weight (Monoisotopic): 395.1394AlogP: 4.16#Rotatable Bonds: 5Polar Surface Area: 105.07Molecular Species: NEUTRALHBA: 7HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.45CX Basic pKa: 4.48CX LogP: 4.57CX LogD: 4.57Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.47Np Likeness Score: -1.20
References 1. Unpublished dataset, 2. Chen Y, Li H, Yen R, Heckrodt TJ, McMurtrie D, Singh R, Taylor V, Masuda ES, Park G, Payan DG.. (2022) Optimization of Pyrimidine Compounds as Potent JAK1 Inhibitors and the Discovery of R507 as a Clinical Candidate., 13 (11.0): [PMID:36385926 ] [10.1021/acsmedchemlett.2c00411 ]