3-(4-(5,7-dimethyl-6-(4-methylbenzyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl)benzonitrile

ID: ALA5187068

Chembl Id: CHEMBL5187068

PubChem CID: 168282709

Max Phase: Preclinical

Molecular Formula: C28H28N6O

Molecular Weight: 464.57

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H28N6O/c1-19-7-9-22(10-8-19)16-25-20(2)31-27-26(18-30-34(27)21(25)3)28(35)33-13-11-32(12-14-33)24-6-4-5-23(15-24)17-29/h4-10,15,18H,11-14,16H2,1-3H3

Standard InChI Key:  HYEBDKFHFOQJLV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187068

   ---

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: 464.57

Molecular Weight (Monoisotopic): 464.2325

AlogP: 4.08

#Rotatable Bonds: 4

Polar Surface Area: 77.53

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.46

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -2.00

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