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

ID: ALA4860072

PubChem CID: 155235807

Max Phase: Preclinical

Molecular Formula: C40H45ClN8O9

Molecular Weight: 817.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1

Standard InChI:  InChI=1S/C40H45ClN8O9/c41-29-22-44-40(47-36(29)28-21-43-30-8-2-1-6-26(28)30)45-25-5-4-13-48(23-25)14-16-56-18-20-57-19-17-55-15-12-42-34(51)24-58-32-9-3-7-27-35(32)39(54)49(38(27)53)31-10-11-33(50)46-37(31)52/h1-3,6-9,21-22,25,31,43H,4-5,10-20,23-24H2,(H,42,51)(H,44,45,47)(H,46,50,52)/t25-,31?/m1/s1

Standard InChI Key:  WZKAMLOXUTULFP-KZQYXEPFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4860072

   ---

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: 817.30

Molecular Weight (Monoisotopic): 816.2998

AlogP: 2.80

#Rotatable Bonds: 19

Polar Surface Area: 206.41

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 8.06

CX LogP: 1.86

CX LogD: 1.11

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.08

Np Likeness Score: -1.02

References

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

Source

Source(1):

• Patent Bioactivity Data