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

ID: ALA4861798

PubChem CID: 155235836

Max Phase: Preclinical

Molecular Formula: C36H37ClN8O6

Molecular Weight: 713.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1

Standard InChI:  InChI=1S/C36H37ClN8O6/c37-25-18-40-36(43-32(25)24-17-39-26-10-2-1-8-22(24)26)41-21-7-6-16-44(19-21)15-4-3-14-38-30(47)20-51-28-11-5-9-23-31(28)35(50)45(34(23)49)27-12-13-29(46)42-33(27)48/h1-2,5,8-11,17-18,21,27,39H,3-4,6-7,12-16,19-20H2,(H,38,47)(H,40,41,43)(H,42,46,48)/t21-,27?/m1/s1

Standard InChI Key:  IPLPZBRRANOVRB-XJQHNOHDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4861798

   ---

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: 713.20

Molecular Weight (Monoisotopic): 712.2525

AlogP: 3.53

#Rotatable Bonds: 12

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: 8.68

CX LogP: 2.58

CX LogD: 1.28

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.13

Np Likeness Score: -1.01

References

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

Source

Source(1):

• Patent Bioactivity Data