N-(4-chlorobenzyl)-7-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-(3,4,5-trifluorobenzyl)hept-6-ynamide

ID: ALA4863488

PubChem CID: 164619561

Max Phase: Preclinical

Molecular Formula: C34H29ClF3N3O4

Molecular Weight: 636.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2Cc3c(C#CCCCCC(=O)N(Cc4ccc(Cl)cc4)Cc4cc(F)c(F)c(F)c4)cccc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C34H29ClF3N3O4/c35-24-12-10-21(11-13-24)18-40(19-22-16-27(36)32(38)28(37)17-22)31(43)9-4-2-1-3-6-23-7-5-8-25-26(23)20-41(34(25)45)29-14-15-30(42)39-33(29)44/h5,7-8,10-13,16-17,29H,1-2,4,9,14-15,18-20H2,(H,39,42,44)

Standard InChI Key:  IKVRLUSCVWHORQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4863488

   ---

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: 636.07

Molecular Weight (Monoisotopic): 635.1799

AlogP: 5.66

#Rotatable Bonds: 9

Polar Surface Area: 86.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.61

CX Basic pKa: ┄

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 3

Heavy Atoms: 45

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