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3-(4-Fluorophenyl)-5-(1-((4-methoxyphenyl)sulfonyl)-4-methylpiperidin-4-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-ol ID: ALA4063325
PubChem CID: 137637858
Max Phase: Preclinical
Molecular Formula: C26H27FN4O4S
Molecular Weight: 510.59
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(S(=O)(=O)N2CCC(C)(c3cc(O)n4nc(C)c(-c5ccc(F)cc5)c4n3)CC2)cc1
Standard InChI: InChI=1S/C26H27FN4O4S/c1-17-24(18-4-6-19(27)7-5-18)25-28-22(16-23(32)31(25)29-17)26(2)12-14-30(15-13-26)36(33,34)21-10-8-20(35-3)9-11-21/h4-11,16,32H,12-15H2,1-3H3
Standard InChI Key: GLIXAGPUPRWPPA-UHFFFAOYSA-N
Molfile:
RDKit 2D
36 40 0 0 0 0 0 0 0 0999 V2000
3.4834 -9.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 -9.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 -9.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7294 -12.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4381 -12.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4318 -11.1672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7227 -11.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1405 -11.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1445 -12.3831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9151 -12.6293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3875 -11.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9086 -11.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0180 -11.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0180 -10.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3134 -9.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6043 -10.3483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6042 -11.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3134 -11.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4418 -13.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2046 -11.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1573 -10.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9572 -10.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2059 -9.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6558 -8.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8538 -9.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6088 -9.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1888 -10.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4844 -9.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 -10.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7750 -11.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4871 -11.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1920 -11.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 -11.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3668 -11.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9035 -8.2101 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7233 -10.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 2 0
4 5 2 0
4 7 1 0
5 9 1 0
8 6 1 0
6 7 2 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 8 2 0
13 14 1 0
13 18 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
7 13 1 0
5 19 1 0
11 20 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 21 1 0
12 21 1 0
16 2 1 0
2 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 27 1 0
30 33 1 0
33 34 1 0
24 35 1 0
13 36 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
Calculated Properties Molecular Weight: 510.59Molecular Weight (Monoisotopic): 510.1737AlogP: 4.30#Rotatable Bonds: 5Polar Surface Area: 97.03Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 7.82CX Basic pKa: 1.62CX LogP: 4.21CX LogD: 4.08Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.43Np Likeness Score: -1.35
References 1. Qu C, Ding M, Zhu Y, Lu Y, Du J, Miller M, Tian J, Zhu J, Xu J, Wen M, Er-Bu A, Wang J, Xiao Y, Wu M, McManus OB, Li M, Wu J, Luo HR, Cao Z, Shen B, Wang H, Zhu MX, Hong X.. (2017) Pyrazolopyrimidines as Potent Stimulators for Transient Receptor Potential Canonical 3/6/7 Channels., 60 (11): [PMID:28395140 ] [10.1021/acs.jmedchem.7b00304 ]