3,4-Difluoro-2-((2-fluoro-4-iodophenyl)amino)-N-((1-((2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-5-yl)amino)-3,6,9,12,15-pentaoxa-18-azahenicosan-21-yl)oxy)benzamide

ID: ALA4779023

PubChem CID: 162504193

Max Phase: Preclinical

Molecular Formula: C42H50F3IN6O11

Molecular Weight: 998.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1C(=O)CCC(N2C(=O)c3ccc(NCCOCCOCCOCCOCCOCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C1=O

Standard InChI:  InChI=1S/C42H50F3IN6O11/c1-51-36(53)10-9-35(42(51)57)52-40(55)29-5-4-28(26-31(29)41(52)56)48-13-16-59-18-20-61-22-24-62-23-21-60-19-17-58-15-12-47-11-2-14-63-50-39(54)30-6-7-32(43)37(45)38(30)49-34-8-3-27(46)25-33(34)44/h3-8,25-26,35,47-49H,2,9-24H2,1H3,(H,50,54)

Standard InChI Key:  OQNRYJCFPMHYII-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4779023

   ---

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: 998.79

Molecular Weight (Monoisotopic): 998.2534

AlogP: 4.03

#Rotatable Bonds: 28

Polar Surface Area: 195.33

Molecular Species: BASE

HBA: 14

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.94

CX Basic pKa: 9.40

CX LogP: 4.30

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 63

QED Weighted: 0.04

Np Likeness Score: -1.02

References

1. Hu J,Wei J,Yim H,Wang L,Xie L,Jin MS,Kabir M,Qin L,Chen X,Liu J,Jin J.  (2020)  Potent and Selective Mitogen-Activated Protein Kinase Kinase 1/2 (MEK1/2) Heterobifunctional Small-molecule Degraders.,  63  (24.0): [PMID:33284613] [10.1021/acs.jmedchem.0c01609]

Source

Source(1):

• Scientific Literature