ID: ALA4759971

Max Phase: Preclinical

Molecular Formula: C32H30F3IN6O6

Molecular Weight: 778.53

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C32H30F3IN6O6/c33-22-7-6-20(28(27(22)35)39-24-8-3-17(36)15-23(24)34)29(44)41-48-14-2-12-37-11-1-13-38-18-4-5-19-21(16-18)32(47)42(31(19)46)25-9-10-26(43)40-30(25)45/h3-8,15-16,25,37-39H,1-2,9-14H2,(H,41,44)(H,40,43,45)

Standard InChI Key:  QMPJUZNKPMVSDX-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: 778.53

Molecular Weight (Monoisotopic): 778.1224

AlogP: 4.00

#Rotatable Bonds: 14

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: 11.46

CX Basic pKa: 9.90

CX LogP: 4.20

CX LogD: 1.93

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.07

Np Likeness Score: -1.15

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