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

ID: ALA5196007

Chembl Id: CHEMBL5196007

PubChem CID: 168287661

Max Phase: Preclinical

Molecular Formula: C27H28ClN5O

Molecular Weight: 474.01

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H28ClN5O/c1-18-7-9-21(10-8-18)15-24-19(2)30-26-25(17-29-33(26)20(24)3)27(34)32-13-11-31(12-14-32)23-6-4-5-22(28)16-23/h4-10,16-17H,11-15H2,1-3H3

Standard InChI Key:  TVUBZYFBRDTNOJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5196007

   ---

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: 474.01

Molecular Weight (Monoisotopic): 473.1982

AlogP: 4.86

#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: 1.60

CX LogP: 5.23

CX LogD: 5.23

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.98

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