tert-Butyl 4-(6-benzyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazine-1-carboxylate

ID: ALA5177107

Chembl Id: CHEMBL5177107

PubChem CID: 168273666

Max Phase: Preclinical

Molecular Formula: C25H31N5O3

Molecular Weight: 449.56

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H31N5O3/c1-17-20(15-19-9-7-6-8-10-19)18(2)30-22(27-17)21(16-26-30)23(31)28-11-13-29(14-12-28)24(32)33-25(3,4)5/h6-10,16H,11-15H2,1-5H3

Standard InChI Key:  LZJOXQXJNIMPKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5177107

   ---

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: 449.56

Molecular Weight (Monoisotopic): 449.2427

AlogP: 3.63

#Rotatable Bonds: 3

Polar Surface Area: 80.04

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.53

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -1.59

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