N-(7-((R)-3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidin-1-yl)heptyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamide

ID: ALA4849783

PubChem CID: 155235827

Max Phase: Preclinical

Molecular Formula: C39H43ClN8O6

Molecular Weight: 755.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1

Standard InChI:  InChI=1S/C39H43ClN8O6/c40-28-21-43-39(46-35(28)27-20-42-29-13-5-4-11-25(27)29)44-24-10-9-19-47(22-24)18-7-3-1-2-6-17-41-33(50)23-54-31-14-8-12-26-34(31)38(53)48(37(26)52)30-15-16-32(49)45-36(30)51/h4-5,8,11-14,20-21,24,30,42H,1-3,6-7,9-10,15-19,22-23H2,(H,41,50)(H,43,44,46)(H,45,49,51)/t24-,30?/m1/s1

Standard InChI Key:  GVXKUINUYLVQFZ-DDAUYOFQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4849783

   ---

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: 755.28

Molecular Weight (Monoisotopic): 754.2994

AlogP: 4.70

#Rotatable Bonds: 15

Polar Surface Area: 178.72

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 8.98

CX LogP: 3.91

CX LogD: 2.32

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.10

Np Likeness Score: -0.94

References

1.  (2020)  Degraders of cyclin-dependent kinase 12 (cdk12) and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data