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4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine dihydrochloride ID: ALA4643847
Cas Number: 950912-80-8
PubChem CID: 51049607
Product Number: P127947, Order Now?
Max Phase: Preclinical
Molecular Formula: C19H22Cl2FN5
Molecular Weight: 337.40
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cl.Cl.Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
Standard InChI: InChI=1S/C19H20FN5.2ClH/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15;;/h6-12,15H,1-5H2,(H2,21,22,24);2*1H
Standard InChI Key: PSNKGVAXBSAHCH-UHFFFAOYSA-N
Molfile:
RDKit 2D
27 28 0 0 0 0 0 0 0 0999 V2000
13.9955 -15.7045 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.1435 -11.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4823 -11.0960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7322 -10.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5507 -10.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8047 -11.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5960 -11.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1757 -10.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9632 -10.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1752 -11.7324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5974 -12.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 -12.1040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8134 -13.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9622 -9.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5507 -8.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9622 -8.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7809 -8.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1882 -8.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7809 -9.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1435 -12.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8509 -12.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8498 -13.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1420 -14.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4344 -13.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4317 -12.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1420 -14.8488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.2813 -15.6161 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 2 2 0
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
11 10 1 0
12 11 2 0
7 12 1 0
11 13 1 0
14 5 1 0
14 15 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
14 19 1 0
20 2 1 0
21 20 2 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
20 25 1 0
23 26 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 337.40Molecular Weight (Monoisotopic): 337.1703AlogP: 4.23#Rotatable Bonds: 3Polar Surface Area: 69.62Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 4.55CX LogP: 3.93CX LogD: 3.93Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.78Np Likeness Score: -0.95
References 1. Cescon E, Bolcato G, Federico S, Bissaro M, Valentini A, Ferlin MG, Spalluto G, Sturlese M, Moro S.. (2020) Scaffold Repurposing of in-House Chemical Library toward the Identification of New Casein Kinase 1 δ Inhibitors., 11 (6): [PMID:32550997 ] [10.1021/acsmedchemlett.0c00028 ] 2. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304 ] 3. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504 ]