(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methanone

ID: ALA5198363

Chembl Id: CHEMBL5198363

PubChem CID: 29874119

Max Phase: Preclinical

Molecular Formula: C20H20F3N5O

Molecular Weight: 403.41

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n2ncc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2n1

Standard InChI:  InChI=1S/C20H20F3N5O/c1-13-10-14(2)28-18(25-13)17(12-24-28)19(29)27-8-6-26(7-9-27)16-5-3-4-15(11-16)20(21,22)23/h3-5,10-12H,6-9H2,1-2H3

Standard InChI Key:  ZHFHNFSANPCDOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5198363

   1-{5,7-Dimethylpyrazolo[1,5-A]pyrimidine-3-carbonyl}-4-[3-(trifluoromethyl)phenyl]piperazine

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: 403.41

Molecular Weight (Monoisotopic): 403.1620

AlogP: 3.33

#Rotatable Bonds: 2

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: 2.56

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -2.41

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