(5,7-dimethyl-6-(4-methylbenzyl)pyrazolo[1,5-a]pyrimidin-3-yl)(4-(3-fluorophenyl)piperazin-1-yl)methanone

ID: ALA5185372

Chembl Id: CHEMBL5185372

PubChem CID: 168279587

Max Phase: Preclinical

Molecular Formula: C27H28FN5O

Molecular Weight: 457.55

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(F)c5)CC4)cnn3c2C)cc1

Standard InChI:  InChI=1S/C27H28FN5O/c1-18-7-9-21(10-8-18)15-24-19(2)30-26-25(17-29-33(26)20(24)3)27(34)32-13-11-31(12-14-32)23-6-4-5-22(28)16-23/h4-10,16-17H,11-15H2,1-3H3

Standard InChI Key:  NCBCONYKQSZFTJ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5185372

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Associated Targets(Human)

RUVBL1 Tbio RuvB-like 1 (59 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RUVBL2 Tbio RuvB-like 2 (47 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: 457.55Molecular Weight (Monoisotopic): 457.2278AlogP: 4.35#Rotatable Bonds: 4
Polar Surface Area: 53.74Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 1.51CX LogP: 4.77CX LogD: 4.77
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.46Np Likeness Score: -2.04

References

1. Zhang G, Wang F, Li S, Cheng KW, Zhu Y, Huo R, Abdukirim E, Kang G, Chou TF..  (2022)  Discovery of small-molecule inhibitors of RUVBL1/2 ATPase.,  62  [PMID:35364523] [10.1016/j.bmc.2022.116726]

Source