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

ID: ALA5176698

Chembl Id: CHEMBL5176698

PubChem CID: 168271659

Max Phase: Preclinical

Molecular Formula: C28H31N5O2

Molecular Weight: 469.59

Names and Identifiers

Canonical SMILES:  COc1cccc(N2CCN(C(=O)c3cnn4c(C)c(Cc5ccc(C)cc5)c(C)nc34)CC2)c1

Standard InChI:  InChI=1S/C28H31N5O2/c1-19-8-10-22(11-9-19)16-25-20(2)30-27-26(18-29-33(27)21(25)3)28(34)32-14-12-31(13-15-32)23-6-5-7-24(17-23)35-4/h5-11,17-18H,12-16H2,1-4H3

Standard InChI Key:  BEJAMFZDFBFAJA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5176698

   ---

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: 469.59

Molecular Weight (Monoisotopic): 469.2478

AlogP: 4.22

#Rotatable Bonds: 5

Polar Surface Area: 62.97

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.39

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -1.80

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