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

ID: ALA5208829

Chembl Id: CHEMBL5208829

PubChem CID: 168296646

Max Phase: Preclinical

Molecular Formula: C30H35N5O

Molecular Weight: 481.64

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H35N5O/c1-20(2)25-7-6-8-26(18-25)33-13-15-34(16-14-33)30(36)28-19-31-35-23(5)27(22(4)32-29(28)35)17-24-11-9-21(3)10-12-24/h6-12,18-20H,13-17H2,1-5H3

Standard InChI Key:  LLDZSSAQGIPVNI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5208829

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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: 481.64

Molecular Weight (Monoisotopic): 481.2842

AlogP: 5.33

#Rotatable Bonds: 5

Polar Surface Area: 53.74

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.51

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -1.72

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