(6-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)(4-phenylpiperazin-1-yl)methanone

ID: ALA5192425

Chembl Id: CHEMBL5192425

PubChem CID: 168286099

Max Phase: Preclinical

Molecular Formula: C21H25N5O

Molecular Weight: 363.47

Names and Identifiers

Canonical SMILES:  CCc1c(C)nc2c(C(=O)N3CCN(c4ccccc4)CC3)cnn2c1C

Standard InChI:  InChI=1S/C21H25N5O/c1-4-18-15(2)23-20-19(14-22-26(20)16(18)3)21(27)25-12-10-24(11-13-25)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3

Standard InChI Key:  QHPKMGVTOJFXMN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192425

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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: 363.47

Molecular Weight (Monoisotopic): 363.2059

AlogP: 2.87

#Rotatable Bonds: 3

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: 3.43

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -2.09

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