ID: ALA4745036

Max Phase: Preclinical

Molecular Formula: C37H40F3IN6O6

Molecular Weight: 848.66

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C37H40F3IN6O6/c38-27-12-11-25(33(32(27)40)44-29-13-8-22(41)20-28(29)39)34(49)46-53-19-7-17-42-16-5-3-1-2-4-6-18-43-23-9-10-24-26(21-23)37(52)47(36(24)51)30-14-15-31(48)45-35(30)50/h8-13,20-21,30,42-44H,1-7,14-19H2,(H,46,49)(H,45,48,50)

Standard InChI Key:  FQAZCUJPCSJDTG-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: 848.66

Molecular Weight (Monoisotopic): 848.2006

AlogP: 5.95

#Rotatable Bonds: 19

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: 6.46

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.04

Np Likeness Score: -1.02

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