(6-benzyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)(piperazin-1-yl)methanone

ID: ALA5202618

Chembl Id: CHEMBL5202618

PubChem CID: 168293208

Max Phase: Preclinical

Molecular Formula: C20H23N5O

Molecular Weight: 349.44

Names and Identifiers

Canonical SMILES:  Cc1nc2c(C(=O)N3CCNCC3)cnn2c(C)c1Cc1ccccc1

Standard InChI:  InChI=1S/C20H23N5O/c1-14-17(12-16-6-4-3-5-7-16)15(2)25-19(23-14)18(13-22-25)20(26)24-10-8-21-9-11-24/h3-7,13,21H,8-12H2,1-2H3

Standard InChI Key:  IMYNAARJCKCZGD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5202618

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 349.44

Molecular Weight (Monoisotopic): 349.1903

AlogP: 1.98

#Rotatable Bonds: 3

Polar Surface Area: 62.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.82

CX LogP: 1.84

CX LogD: 1.28

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.79

Np Likeness Score: -1.70

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

Source(1):

• Scientific Literature