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

ID: ALA5180615

Chembl Id: CHEMBL5180615

PubChem CID: 4289475

Max Phase: Preclinical

Molecular Formula: C21H24N4O

Molecular Weight: 348.45

Names and Identifiers

Canonical SMILES:  Cc1nc2c(C(=O)N3CCCCC3)cnn2c(C)c1Cc1ccccc1

Standard InChI:  InChI=1S/C21H24N4O/c1-15-18(13-17-9-5-3-6-10-17)16(2)25-20(23-15)19(14-22-25)21(26)24-11-7-4-8-12-24/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3

Standard InChI Key:  NNSYJQPRNMBKHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180615

   (6-Benzyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-piperidin-1-ylmethanone

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: 348.45

Molecular Weight (Monoisotopic): 348.1950

AlogP: 3.56

#Rotatable Bonds: 3

Polar Surface Area: 50.50

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.53

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -1.73

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