3-ethyl-4-(3-isopropyl-4-(4-(1-methyl-1H-pyrazol-5-yl)-1H-imidazol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl)benzamide

ID: ALA5218680

PubChem CID: 168299502

Max Phase: Preclinical

Molecular Formula: C25H26N8O

Molecular Weight: 454.54

Names and Identifiers

Canonical SMILES:  CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4ccnn4C)c3)ccnc21

Standard InChI:  InChI=1S/C25H26N8O/c1-5-16-12-17(24(26)34)6-7-19(16)33-25-22(23(30-33)15(2)3)21(8-10-27-25)32-13-18(28-14-32)20-9-11-29-31(20)4/h6-15H,5H2,1-4H3,(H2,26,34)

Standard InChI Key:  DXXSUFVJBBTTBM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5218680

   ---

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: 454.54

Molecular Weight (Monoisotopic): 454.2230

AlogP: 3.79

#Rotatable Bonds: 6

Polar Surface Area: 109.44

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.58

CX LogP: 3.56

CX LogD: 3.55

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.27

References

1. Yu J, Zhang C, Song C..  (2022)  Pan- and isoform-specific inhibition of Hsp90: Design strategy and recent advances.,  238  [PMID:35691175] [10.1016/j.ejmech.2022.114516]

Source

Source(1):

• Scientific Literature