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

ID: ALA5171082

Chembl Id: CHEMBL5171082

PubChem CID: 168270168

Max Phase: Preclinical

Molecular Formula: C28H29F2N5O

Molecular Weight: 489.57

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H29F2N5O/c1-18-7-9-21(10-8-18)15-24-19(2)32-27-25(17-31-35(27)20(24)3)28(36)34-13-11-33(12-14-34)23-6-4-5-22(16-23)26(29)30/h4-10,16-17,26H,11-15H2,1-3H3

Standard InChI Key:  VZCOXLXBAKYLKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171082

   ---

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: 489.57

Molecular Weight (Monoisotopic): 489.2340

AlogP: 5.15

#Rotatable Bonds: 5

Polar Surface Area: 53.74

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.83

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -1.89

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