ID: ALA4779738

Max Phase: Preclinical

Molecular Formula: C36H38F3IN6O6

Molecular Weight: 834.63

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C36H38F3IN6O6/c37-26-11-10-24(32(31(26)39)43-28-12-7-21(40)19-27(28)38)33(48)45-52-18-6-16-41-15-4-2-1-3-5-17-42-22-8-9-23-25(20-22)36(51)46(35(23)50)29-13-14-30(47)44-34(29)49/h7-12,19-20,29,41-43H,1-6,13-18H2,(H,45,48)(H,44,47,49)

Standard InChI Key:  IJDYDLVZHXXAHB-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: 834.63

Molecular Weight (Monoisotopic): 834.1850

AlogP: 5.56

#Rotatable Bonds: 18

Polar Surface Area: 157.97

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.47

CX Basic pKa: 10.20

CX LogP: 6.02

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.05

Np Likeness Score: -1.04

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