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

ID: ALA5199961

Chembl Id: CHEMBL5199961

PubChem CID: 168291853

Max Phase: Preclinical

Molecular Formula: C28H31N5O

Molecular Weight: 453.59

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H31N5O/c1-19-8-10-23(11-9-19)17-25-21(3)30-27-26(18-29-33(27)22(25)4)28(34)32-14-12-31(13-15-32)24-7-5-6-20(2)16-24/h5-11,16,18H,12-15,17H2,1-4H3

Standard InChI Key:  CAXAQKSVUQVNFK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199961

   ---

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: 453.59

Molecular Weight (Monoisotopic): 453.2529

AlogP: 4.52

#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: 3.59

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.87

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