3-(4-(11-(((S)-2-(4-chlorophenyl)-3-(4-((5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl)-3-oxopropyl)amino)undecyl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione

ID: ALA5288938

Chembl Id: CHEMBL5288938

Max Phase: Preclinical

Molecular Formula: C45H58ClN7O5

Molecular Weight: 812.46

Names and Identifiers

Canonical SMILES:  C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCCCCCCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c4ccc(Cl)cc4)CC3)c21

Standard InChI:  InChI=1S/C45H58ClN7O5/c1-30-26-38(54)41-40(30)42(49-29-48-41)51-22-24-52(25-23-51)44(57)35(32-15-17-33(46)18-16-32)27-47-21-10-8-6-4-2-3-5-7-9-12-31-13-11-14-34-36(31)28-53(45(34)58)37-19-20-39(55)50-43(37)56/h11,13-18,29-30,35,37-38,47,54H,2-10,12,19-28H2,1H3,(H,50,55,56)/t30-,35-,37?,38-/m1/s1

Standard InChI Key:  VLYIIJVXJVEICJ-CZUNFGTBSA-N

Alternative Forms

1. Parent:

   

   ALA5288938

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 812.46

Molecular Weight (Monoisotopic): 811.4188

AlogP: 6.21

#Rotatable Bonds: 18

Polar Surface Area: 148.07

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.61

CX Basic pKa: 9.60

CX LogP: 6.31

CX LogD: 4.14

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.10

Np Likeness Score: -0.11

References

1. Wang C, Zhang Y, Wu Y, Xing D..  (2021)  Developments of CRBN-based PROTACs as potential therapeutic agents.,  225  [PMID:34411892] [10.1016/j.ejmech.2021.113749]

Source

Source(1):

• Scientific Literature