6-benzyl-N-cyclohexyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

ID: ALA5182007

Chembl Id: CHEMBL5182007

PubChem CID: 4177092

Max Phase: Preclinical

Molecular Formula: C22H26N4O

Molecular Weight: 362.48

Names and Identifiers

Canonical SMILES:  Cc1nc2c(C(=O)NC3CCCCC3)cnn2c(C)c1Cc1ccccc1

Standard InChI:  InChI=1S/C22H26N4O/c1-15-19(13-17-9-5-3-6-10-17)16(2)26-21(24-15)20(14-23-26)22(27)25-18-11-7-4-8-12-18/h3,5-6,9-10,14,18H,4,7-8,11-13H2,1-2H3,(H,25,27)

Standard InChI Key:  PEWQWFMNBZWASF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182007

   6-benzyl-N-cyclohexyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

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: 362.48

Molecular Weight (Monoisotopic): 362.2107

AlogP: 4.00

#Rotatable Bonds: 4

Polar Surface Area: 59.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.93

CX Basic pKa: 0.54

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -1.62

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