N-(2-(tert-butylamino)-1-cyclohexyl-2-oxoethyl)-7-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-(3,4,5-trifluorobenzyl)hept-6-ynamide

ID: ALA4861174

PubChem CID: 164612624

Max Phase: Preclinical

Molecular Formula: C39H45F3N4O5

Molecular Weight: 706.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)C(C1CCCCC1)N(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C39H45F3N4O5/c1-39(2,3)44-37(50)35(26-13-8-6-9-14-26)46(22-24-20-29(40)34(42)30(41)21-24)33(48)17-10-5-4-7-12-25-15-11-16-27-28(25)23-45(38(27)51)31-18-19-32(47)43-36(31)49/h11,15-16,20-21,26,31,35H,4-6,8-10,13-14,17-19,22-23H2,1-3H3,(H,44,50)(H,43,47,49)

Standard InChI Key:  SRTZHKMVLVXXAG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4861174

   ---

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: 706.81

Molecular Weight (Monoisotopic): 706.3342

AlogP: 5.67

#Rotatable Bonds: 10

Polar Surface Area: 115.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.61

CX Basic pKa: ┄

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.14

Np Likeness Score: -0.66

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