1-(2-chloro-5-(4-(1-(2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-1,6-dihydropyridin-3-yl)phenethyl)piperidin-4-yloxy)piperidine-1-carbonyl)phenyl)dihydropyrimidine-2,4(1H,3H)-dione

ID: ALA4864058

PubChem CID: 156177493

Max Phase: Preclinical

Molecular Formula: C39H48ClN5O7

Molecular Weight: 734.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CCN1CCC(OC2CCN(C(=O)c3ccc(Cl)c(N4CCC(=O)NC4=O)c3)CC2)CC1

Standard InChI:  InChI=1S/C39H48ClN5O7/c1-24-25(2)37(47)42(3)23-31(24)27-21-34(50-4)30(35(22-27)51-5)12-16-43-14-8-28(9-15-43)52-29-10-17-44(18-11-29)38(48)26-6-7-32(40)33(20-26)45-19-13-36(46)41-39(45)49/h6-7,20-23,28-29H,8-19H2,1-5H3,(H,41,46,49)

Standard InChI Key:  DBQTXWRLCKDYPJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4864058

   ---

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: 734.29

Molecular Weight (Monoisotopic): 733.3242

AlogP: 5.11

#Rotatable Bonds: 10

Polar Surface Area: 122.65

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.27

CX Basic pKa: 8.40

CX LogP: 2.68

CX LogD: 1.63

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.31

Np Likeness Score: -0.64

References

1. Sabnis RW..  (2021)  BRD9 Bifunctional Degraders for Treating Cancer.,  12  (12.0): [PMID:34917243] [10.1021/acsmedchemlett.1c00580]

Source

Source(1):

• Scientific Literature