3-(4-(4-(4-((4S,5R)-2-(4-(tert-butyl)-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-1-yl)but-1-yn-1-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione

ID: ALA4530316

PubChem CID: 155545816

Max Phase: Preclinical

Molecular Formula: C49H50Cl2N6O5

Molecular Weight: 873.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc(C(C)(C)C)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C49H50Cl2N6O5/c1-5-62-41-29-34(49(2,3)4)16-21-38(41)45-53-43(32-12-17-35(50)18-13-32)44(33-14-19-36(51)20-15-33)57(45)48(61)55-27-25-54(26-28-55)24-7-6-9-31-10-8-11-37-39(31)30-56(47(37)60)40-22-23-42(58)52-46(40)59/h8,10-21,29,40,43-44H,5,7,22-28,30H2,1-4H3,(H,52,58,59)/t40?,43-,44+/m0/s1

Standard InChI Key:  ABQLUXPVSUFYLP-BWNMLRSQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4530316

   ---

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: 873.88

Molecular Weight (Monoisotopic): 872.3220

AlogP: 8.17

#Rotatable Bonds: 8

Polar Surface Area: 114.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.61

CX Basic pKa: 6.60

CX LogP: 8.22

CX LogD: 8.15

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.14

Np Likeness Score: -0.30

References

1. Wang B, Wu S, Liu J, Yang K, Xie H, Tang W..  (2019)  Development of selective small molecule MDM2 degraders based on nutlin.,  176  [PMID:31128449] [10.1016/j.ejmech.2019.05.046]

Source

Source(1):

• Scientific Literature