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

ID: ALA4744750

PubChem CID: 162504394

Max Phase: Preclinical

Molecular Formula: C41H48F3IN6O11

Molecular Weight: 984.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCOCCOCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C41H48F3IN6O11/c42-31-6-5-29(37(36(31)44)48-33-7-2-26(45)24-32(33)43)38(53)50-62-13-1-10-46-11-14-57-16-18-59-20-22-61-23-21-60-19-17-58-15-12-47-27-3-4-28-30(25-27)41(56)51(40(28)55)34-8-9-35(52)49-39(34)54/h2-7,24-25,34,46-48H,1,8-23H2,(H,50,53)(H,49,52,54)

Standard InChI Key:  OWWBODSADLTRAR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4744750

   ---

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: 984.76

Molecular Weight (Monoisotopic): 984.2378

AlogP: 3.69

#Rotatable Bonds: 28

Polar Surface Area: 204.12

Molecular Species: BASE

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.45

CX Basic pKa: 9.40

CX LogP: 4.07

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.03

Np Likeness Score: -0.98

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