(R)-1-(1-(4-Chlorophenyl)cyclobutane-1-carbonyl)-N-(1H-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide

ID: ALA5221053

Chembl Id: CHEMBL5221053

PubChem CID: 168298889

Max Phase: Preclinical

Molecular Formula: C22H22ClN5O2

Molecular Weight: 423.90

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2[nH]ncc2n1)[C@H]1CCCN1C(=O)C1(c2ccc(Cl)cc2)CCC1

Standard InChI:  InChI=1S/C22H22ClN5O2/c23-15-6-4-14(5-7-15)22(10-2-11-22)21(30)28-12-1-3-18(28)20(29)26-19-9-8-16-17(25-19)13-24-27-16/h4-9,13,18H,1-3,10-12H2,(H,24,27)(H,25,26,29)/t18-/m1/s1

Standard InChI Key:  HIRLAKYCCWZLLY-GOSISDBHSA-N

Alternative Forms

  1. Parent:

    ALA5221053

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Associated Targets(Human)

EP300 Tchem Histone acetyltransferase p300 (1259 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EP300 Tchem CREB-binding protein/Histone acetyltransferase p300 (392 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 423.90Molecular Weight (Monoisotopic): 423.1462AlogP: 3.66#Rotatable Bonds: 4
Polar 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: 3.55CX LogD: 3.54
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.67Np Likeness Score: -1.63

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]

Source