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5-methyl-7-(3-phenylpyrrolidin-1-yl)-3-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidine ID: ALA5170821
PubChem CID: 168269293
Max Phase: Preclinical
Molecular Formula: C22H21N5
Molecular Weight: 355.45
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(N2CCC(c3ccccc3)C2)n2ncc(-c3ccccn3)c2n1
Standard InChI: InChI=1S/C22H21N5/c1-16-13-21(26-12-10-18(15-26)17-7-3-2-4-8-17)27-22(25-16)19(14-24-27)20-9-5-6-11-23-20/h2-9,11,13-14,18H,10,12,15H2,1H3
Standard InChI Key: SCEFCHMRVURBBT-UHFFFAOYSA-N
Molfile:
RDKit 2D
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-0.3419 3.2004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0521 2.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7684 3.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7193 1.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7684 1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2985 -0.7177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2200 -1.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 -2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0250 -1.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0681 -1.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7811 -3.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3831 -4.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6010 -3.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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26 25 1 0
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27 26 2 0
M END Associated Targets(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: 355.45Molecular Weight (Monoisotopic): 355.1797AlogP: 4.09#Rotatable Bonds: 3Polar Surface Area: 46.32Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 3.17CX LogP: 3.70CX LogD: 3.70Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.56Np Likeness Score: -1.59
References 1. Burley R, Hewer RC, Teall M, Dickson L, Ossola B, Russell S, Bender C, Cheung T, Powell JAC, Xu X, Brice NL, Otter L, Arimont M, Kidd SL, Vidal D, Dale JW, Mervin L, Sore HF, Mateu N, Lakshminarayana N, Dawson LA, Carlton M, Bürli RW.. (2022) Synthesis and SAR of novel GPR39 agonists and positive allosteric modulators., 61 [PMID:35123006 ] [10.1016/j.bmcl.2022.128607 ] 2. Burley R, Hewer RC, Teall M, Dickson L, Ossola B, Russell S, Bender C, Cheung T, Powell JAC, Xu X, Brice NL, Otter L, Arimont M, Kidd SL, Vidal D, Dale JW, Mervin L, Sore HF, Mateu N, Lakshminarayana N, Dawson LA, Carlton M, Bürli RW.. (2022) Synthesis and SAR of novel GPR39 agonists and positive allosteric modulators., 61 [PMID:35123006 ] [10.1016/j.bmcl.2022.128607 ]