ID: ALA4790353

Max Phase: Preclinical

Molecular Formula: C34H34F3IN6O6

Molecular Weight: 806.58

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C34H34F3IN6O6/c35-24-9-8-22(30(29(24)37)41-26-10-5-19(38)17-25(26)36)31(46)43-50-16-4-14-39-13-2-1-3-15-40-20-6-7-21-23(18-20)34(49)44(33(21)48)27-11-12-28(45)42-32(27)47/h5-10,17-18,27,39-41H,1-4,11-16H2,(H,43,46)(H,42,45,47)

Standard InChI Key:  LFUHJJGXFKMZGD-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: 806.58

Molecular Weight (Monoisotopic): 806.1537

AlogP: 4.78

#Rotatable Bonds: 16

Polar Surface Area: 157.97

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.47

CX Basic pKa: 10.20

CX LogP: 5.13

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.06

Np Likeness Score: -1.08

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