3-(4-(1-(2-(7-(2,6-dimethoxy-4-(6-methyl-7-oxo-6,7-dihydro-1H-pyrazolo[3,4-c]pyridin-4-yl)benzyl)-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl)piperidin-4-yl)phenylamino)piperidine-2,6-dione

ID: ALA5079575

PubChem CID: 166629259

Max Phase: Preclinical

Molecular Formula: C41H50N8O6

Molecular Weight: 750.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCC2(CC1)CN(C(=O)CN1CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC1)C2

Standard InChI:  InChI=1S/C41H50N8O6/c1-46-21-31(30-20-42-45-38(30)40(46)53)28-18-34(54-2)32(35(19-28)55-3)22-48-16-12-41(13-17-48)24-49(25-41)37(51)23-47-14-10-27(11-15-47)26-4-6-29(7-5-26)43-33-8-9-36(50)44-39(33)52/h4-7,18-21,27,33,43H,8-17,22-25H2,1-3H3,(H,42,45)(H,44,50,52)

Standard InChI Key:  OXPZXMUNJKFVKB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5079575

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 750.90

Molecular Weight (Monoisotopic): 750.3853

AlogP: 3.47

#Rotatable Bonds: 10

Polar Surface Area: 154.13

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.47

CX Basic pKa: 8.11

CX LogP: 0.37

CX LogD: -0.27

Aromatic Rings: 4

Heavy Atoms: 55

QED Weighted: 0.21

Np Likeness Score: -0.82

References

1. Sabnis RW..  (2022)  Novel Compounds for Targeted Degradation of BRD9 and Their Use for Treating Cancer.,  13  (1.0): [PMID:35059116] [10.1021/acsmedchemlett.1c00658]

Source

Source(1):

• Scientific Literature