4-(5-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1H,2H-pyrazolo[1,5-a]pyrimidin-2-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide

ID: ALA5280560

Chembl Id: CHEMBL5280560

Max Phase: Preclinical

Molecular Formula: C29H34F3N5O2S

Molecular Weight: 573.68

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)c1cc(C2C=C3N=C(c4ccc(OCCN5CCCCC5)cc4)C=CN3N2)cs1)C(F)(F)F

Standard InChI:  InChI=1S/C29H34F3N5O2S/c1-19(2)27(29(30,31)32)34-28(38)25-16-21(18-40-25)24-17-26-33-23(10-13-37(26)35-24)20-6-8-22(9-7-20)39-15-14-36-11-4-3-5-12-36/h6-10,13,16-19,24,27,35H,3-5,11-12,14-15H2,1-2H3,(H,34,38)/t24?,27-/m0/s1

Standard InChI Key:  QFSIUHFQOJVPBQ-WKDCXCOVSA-N

Alternative Forms

  1. Parent:

    ALA5280560

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Associated Targets(Human)

ULK1 Tchem Serine/threonine-protein kinase ULK1 (1002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ULK2 Tchem Serine/threonine-protein kinase ULK2 (652 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: 573.68Molecular Weight (Monoisotopic): 573.2385AlogP: 5.65#Rotatable Bonds: 9
Polar Surface Area: 69.20Molecular Species: BASEHBA: 7HBD: 2
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.96CX Basic pKa: 9.42CX LogP: 5.41CX LogD: 2.27
Aromatic Rings: 2Heavy Atoms: 40QED Weighted: 0.41Np Likeness Score: -0.79

References

1. Ye W, Fan C, Fu K, Wang X, Lin J, Nian S, Liu C, Zhou W..  (2022)  The SAR and action mechanisms of autophagy inhibitors that eliminate drug resistance.,  244  [PMID:36283182] [10.1016/j.ejmech.2022.114846]

Source