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2-Cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic Acid ID: ALA4877552
PubChem CID: 164628935
Max Phase: Preclinical
Molecular Formula: C24H21N3O2
Molecular Weight: 383.45
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1ccc(-c2cnn3ccc(-c4ccccc4)nc23)cc1C1CCCC1
Standard InChI: InChI=1S/C24H21N3O2/c28-24(29)19-11-10-18(14-20(19)16-6-4-5-7-16)21-15-25-27-13-12-22(26-23(21)27)17-8-2-1-3-9-17/h1-3,8-16H,4-7H2,(H,28,29)
Standard InChI Key: UBVFQVJPQKNVPY-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 33 0 0 0 0 0 0 0 0999 V2000
9.9081 -22.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9069 -22.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6150 -23.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6132 -21.6676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3218 -22.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3266 -22.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1066 -23.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5840 -22.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0989 -21.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3473 -21.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1470 -20.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3950 -20.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8444 -19.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0425 -19.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7982 -20.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0913 -18.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8894 -18.5295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5402 -18.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1878 -19.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7981 -20.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5036 -20.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3293 -19.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5162 -19.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2023 -21.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2035 -20.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4965 -20.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7879 -20.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7907 -21.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4983 -22.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 6 1 0
5 4 1 0
4 1 2 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 5 2 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
9 10 1 0
13 16 1 0
16 17 1 0
16 18 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 19 1 0
12 19 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 24 1 0
1 24 1 0
M END Associated Targets(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: 383.45Molecular Weight (Monoisotopic): 383.1634AlogP: 5.42#Rotatable Bonds: 4Polar Surface Area: 67.49Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 3.93CX Basic pKa: 1.03CX LogP: 5.66CX LogD: 2.46Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.51Np Likeness Score: -0.86
References 1. Eduful BJ, O'Byrne SN, Temme L, Asquith CRM, Liang Y, Picado A, Pilotte JR, Hossain MA, Wells CI, Zuercher WJ, Catta-Preta CMC, Zonzini Ramos P, Santiago AS, Couñago RM, Langendorf CG, Nay K, Oakhill JS, Pulliam TL, Lin C, Awad D, Willson TM, Frigo DE, Scott JW, Drewry DH.. (2021) Hinge Binder Scaffold Hopping Identifies Potent Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CAMKK2) Inhibitor Chemotypes., 64 (15.0): [PMID:34264658 ] [10.1021/acs.jmedchem.0c02274 ]
