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

ID: ALA4866938

PubChem CID: 155235791

Max Phase: Preclinical

Molecular Formula: C39H41ClN8O9

Molecular Weight: 801.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCC(=O)N1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1

Standard InChI:  InChI=1S/C39H41ClN8O9/c40-27-20-43-39(46-35(27)26-19-42-28-8-2-1-6-24(26)28)44-23-5-4-14-47(21-23)33(51)12-15-55-17-18-56-16-13-41-32(50)22-57-30-9-3-7-25-34(30)38(54)48(37(25)53)29-10-11-31(49)45-36(29)52/h1-3,6-9,19-20,23,29,42H,4-5,10-18,21-22H2,(H,41,50)(H,43,44,46)(H,45,49,52)/t23-,29?/m1/s1

Standard InChI Key:  ZGALVEQTDSEMKS-WIZGVZBGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4866938

   ---

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: 801.26

Molecular Weight (Monoisotopic): 800.2685

AlogP: 2.70

#Rotatable Bonds: 16

Polar Surface Area: 214.25

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 2.85

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.10

Np Likeness Score: -1.09

References

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

Source

Source(1):

• Patent Bioactivity Data