ID: ALA4751701

Max Phase: Preclinical

Molecular Formula: C39H44F3IN6O10

Molecular Weight: 940.71

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C39H44F3IN6O10/c40-29-6-5-27(35(34(29)42)46-31-7-2-24(43)22-30(31)41)36(51)48-59-13-1-10-44-11-14-55-16-18-57-20-21-58-19-17-56-15-12-45-25-3-4-26-28(23-25)39(54)49(38(26)53)32-8-9-33(50)47-37(32)52/h2-7,22-23,32,44-46H,1,8-21H2,(H,48,51)(H,47,50,52)

Standard InChI Key:  NDVKGLATBKSGPC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 940.71

Molecular Weight (Monoisotopic): 940.2116

AlogP: 3.67

#Rotatable Bonds: 25

Polar Surface Area: 194.89

Molecular Species: BASE

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.45

CX Basic pKa: 9.40

CX LogP: 4.12

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 59

QED Weighted: 0.04

Np Likeness Score: -1.03

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