(6-benzyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)(4-(prop-2-yn-1-yl)piperazin-1-yl)methanone

ID: ALA5174933

Chembl Id: CHEMBL5174933

PubChem CID: 168277717

Max Phase: Preclinical

Molecular Formula: C23H25N5O

Molecular Weight: 387.49

Names and Identifiers

Canonical SMILES:  C#CCN1CCN(C(=O)c2cnn3c(C)c(Cc4ccccc4)c(C)nc23)CC1

Standard InChI:  InChI=1S/C23H25N5O/c1-4-10-26-11-13-27(14-12-26)23(29)21-16-24-28-18(3)20(17(2)25-22(21)28)15-19-8-6-5-7-9-19/h1,5-9,16H,10-15H2,2-3H3

Standard InChI Key:  MFAVLOLQCMBYLH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174933

   ---

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: 387.49

Molecular Weight (Monoisotopic): 387.2059

AlogP: 2.33

#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: 5.99

CX LogP: 2.45

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

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