(5,7-dimethyl-6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)(4-phenylpiperazin-1-yl)methanone

ID: ALA5176499

Chembl Id: CHEMBL5176499

PubChem CID: 168275803

Max Phase: Preclinical

Molecular Formula: C26H27N5O

Molecular Weight: 425.54

Names and Identifiers

Canonical SMILES:  Cc1nc2c(C(=O)N3CCN(c4ccccc4)CC3)cnn2c(C)c1Cc1ccccc1

Standard InChI:  InChI=1S/C26H27N5O/c1-19-23(17-21-9-5-3-6-10-21)20(2)31-25(28-19)24(18-27-31)26(32)30-15-13-29(14-16-30)22-11-7-4-8-12-22/h3-12,18H,13-17H2,1-2H3

Standard InChI Key:  NOSJNRQBWXXBSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5176499

   ---

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: 425.54

Molecular Weight (Monoisotopic): 425.2216

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 53.74

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.43

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.75

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