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

ID: ALA4863825

PubChem CID: 164618749

Max Phase: Preclinical

Molecular Formula: C39H38ClF3N4O5

Molecular Weight: 735.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C39H38ClF3N4O5/c1-39(2,3)45-37(51)35(25-13-15-26(40)16-14-25)47(21-23-19-29(41)34(43)30(42)20-23)33(49)12-7-5-4-6-9-24-10-8-11-27-28(24)22-46(38(27)52)31-17-18-32(48)44-36(31)50/h8,10-11,13-16,19-20,31,35H,4-5,7,12,17-18,21-22H2,1-3H3,(H,45,51)(H,44,48,50)

Standard InChI Key:  PHAONSFSWSPKAF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4863825

   ---

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: 735.20

Molecular Weight (Monoisotopic): 734.2483

AlogP: 6.12

#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: 5.85

CX LogD: 5.85

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: -0.91

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