2-(2,6-dioxo-3-piperidyl)-4-[11-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]-4-piperidyl]methyl]-2-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]undecylamino]isoindoline-1,3-dione

ID: ALA5286211

Chembl Id: CHEMBL5286211

Max Phase: Preclinical

Molecular Formula: C53H65N9O7

Molecular Weight: 940.16

Names and Identifiers

Canonical SMILES:  C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNCCCCCCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)n(C)nc3c2=O)CC1)c1ccccc1

Standard InChI:  InChI=1S/C53H65N9O7/c1-36(38-16-11-10-12-17-38)32-44(64)60-30-26-53(69,27-31-60)34-61-35-56-46-47(52(61)68)58-59(2)48(46)39-22-20-37(21-23-39)33-54-28-13-8-6-4-3-5-7-9-14-29-55-41-19-15-18-40-45(41)51(67)62(50(40)66)42-24-25-43(63)57-49(42)65/h10-12,15-23,35-36,42,54-55,69H,3-9,13-14,24-34H2,1-2H3,(H,57,63,65)/t36-,42?/m1/s1

Standard InChI Key:  BNUWENPJQLIQFO-RTAOZKFSSA-N

Alternative Forms

1. Parent:

   

   ALA5286211

   ---

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: 940.16

Molecular Weight (Monoisotopic): 939.5007

AlogP: 6.46

#Rotatable Bonds: 22

Polar Surface Area: 200.86

Molecular Species: BASE

HBA: 13

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 9.51

CX LogP: 5.60

CX LogD: 3.51

Aromatic Rings: 5

Heavy Atoms: 69

QED Weighted: 0.04

Np Likeness Score: -0.61

References

1. Sun D, Zhang J, Dong G, He S, Sheng C..  (2022)  Blocking Non-enzymatic Functions by PROTAC-Mediated Targeted Protein Degradation.,  65  (21.0): [PMID:36306471] [10.1021/acs.jmedchem.2c01159]

Source

Source(1):

• Scientific Literature