ID: ALA4469396

Max Phase: Preclinical

Molecular Formula: C31H28F3IN6O6

Molecular Weight: 764.50

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CCC(N2C(=O)c3cccc(NCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)c3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C31H28F3IN6O6/c32-19-7-6-18(27(26(19)34)38-21-8-5-16(35)15-20(21)33)28(43)40-47-14-2-11-36-12-13-37-22-4-1-3-17-25(22)31(46)41(30(17)45)23-9-10-24(42)39-29(23)44/h1,3-8,15,23,36-38H,2,9-14H2,(H,40,43)(H,39,42,44)

Standard InChI Key:  RRMNATGTRRMSTA-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: 764.50

Molecular Weight (Monoisotopic): 764.1067

AlogP: 3.61

#Rotatable Bonds: 13

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: 11.45

CX Basic pKa: 9.25

CX LogP: 4.96

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.08

Np Likeness Score: -1.09

References

1. Wei J, Hu J, Wang L, Xie L, Jin MS, Chen X, Liu J, Jin J..  (2019)  Discovery of a First-in-Class Mitogen-Activated Protein Kinase Kinase 1/2 Degrader.,  62  (23): [PMID:31730343] [10.1021/acs.jmedchem.9b01528]

2. 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