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(R)-1-(1-(4-Chlorophenyl)-3,3-difluorocyclobutane-1-carbonyl)-N-(1H-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide ID: ALA5220956
Chembl Id: CHEMBL5220956
PubChem CID: 168299352
Max Phase: Preclinical
Molecular Formula: C22H20ClF2N5O2
Molecular Weight: 459.88
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Nc1ccc2[nH]ncc2n1)[C@H]1CCCN1C(=O)C1(c2ccc(Cl)cc2)CC(F)(F)C1
Standard InChI: InChI=1S/C22H20ClF2N5O2/c23-14-5-3-13(4-6-14)21(11-22(24,25)12-21)20(32)30-9-1-2-17(30)19(31)28-18-8-7-15-16(27-18)10-26-29-15/h3-8,10,17H,1-2,9,11-12H2,(H,26,29)(H,27,28,31)/t17-/m1/s1
Standard InChI Key: ZEXRVLSADZXFLV-QGZVFWFLSA-N
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: 459.88Molecular Weight (Monoisotopic): 459.1274AlogP: 3.91#Rotatable Bonds: 4Polar Surface Area: 90.98Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.90CX Basic pKa: 1.33CX LogP: 3.04CX LogD: 3.02Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.62Np Likeness Score: -1.53
References 1. Tian X, Suarez D, Thomson D, Li W, King EA, LaFrance L, Boehm J, Barton L, Di Marco C, Martyr C, Thalji R, Medina J, Knight S, Heerding D, Gao E, Nartey E, Cecconie T, Nixon C, Zhang G, Berrodin TJ, Phelps C, Patel A, Bai X, Lind K, Prabhu N, Messer J, Zhu Z, Shewchuk L, Reid R, Graves AP, McHugh C, Mangatt B.. (2022) Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening., 65 (21.0): [PMID:36302181 ] [10.1021/acs.jmedchem.2c00670 ]