N-(2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl)-7-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-ethylhept-6-ynamide

ID: ALA4859643

PubChem CID: 164614255

Max Phase: Preclinical

Molecular Formula: C34H39ClN4O5

Molecular Weight: 619.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(C(=O)CCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(C(=O)NC(C)(C)C)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C34H39ClN4O5/c1-5-38(30(32(43)37-34(2,3)4)23-15-17-24(35)18-16-23)29(41)14-9-7-6-8-11-22-12-10-13-25-26(22)21-39(33(25)44)27-19-20-28(40)36-31(27)42/h10,12-13,15-18,27,30H,5-7,9,14,19-21H2,1-4H3,(H,37,43)(H,36,40,42)

Standard InChI Key:  ICNQJWBMKKSVTJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4859643

   ---

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: 619.16

Molecular Weight (Monoisotopic): 618.2609

AlogP: 4.52

#Rotatable Bonds: 9

Polar Surface Area: 115.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.61

CX Basic pKa: ┄

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.24

Np Likeness Score: -0.71

References

1. Wang B, Liu J, Tandon I, Wu S, Teng P, Liao J, Tang W..  (2021)  Development of MDM2 degraders based on ligands derived from Ugi reactions: Lessons and discoveries.,  219  [PMID:33862513] [10.1016/j.ejmech.2021.113425]

Source

Source(1):

• Scientific Literature