3-(4-(1-((6-(2,6-dimethoxy-4-(6-methyl-7-oxo-6,7-dihydro-1H-pyrazolo[3,4-c]pyridin-4-yl)benzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl)-3,3-difluoropiperidin-4-yl)phenylamino)piperidine-2,6-dione

ID: ALA5094780

PubChem CID: 166635541

Max Phase: Preclinical

Molecular Formula: C40H43F2N7O5S

Molecular Weight: 771.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCc2c(CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)C(F)(F)C3)csc2C1

Standard InChI:  InChI=1S/C40H43F2N7O5S/c1-47-18-29(28-16-43-46-37(28)39(47)52)24-14-33(53-2)30(34(15-24)54-3)19-48-12-10-27-25(21-55-35(27)20-48)17-49-13-11-31(40(41,42)22-49)23-4-6-26(7-5-23)44-32-8-9-36(50)45-38(32)51/h4-7,14-16,18,21,31-32,44H,8-13,17,19-20,22H2,1-3H3,(H,43,46)(H,45,50,51)

Standard InChI Key:  AYRCFTJQWBAGQR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5094780

   ---

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: 771.89

Molecular Weight (Monoisotopic): 771.3014

AlogP: 5.41

#Rotatable Bonds: 10

Polar Surface Area: 133.82

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.47

CX Basic pKa: 6.91

CX LogP: 3.36

CX LogD: 3.35

Aromatic Rings: 5

Heavy Atoms: 55

QED Weighted: 0.16

Np Likeness Score: -0.61

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