ID: ALA4467380

Max Phase: Preclinical

Molecular Formula: C33H32F3IN6O7

Molecular Weight: 808.55

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C33H32F3IN6O7/c34-21-7-6-20(29(28(21)36)40-23-8-5-18(37)17-22(23)35)30(45)42-50-14-2-11-38-12-15-49-16-13-39-24-4-1-3-19-27(24)33(48)43(32(19)47)25-9-10-26(44)41-31(25)46/h1,3-8,17,25,38-40H,2,9-16H2,(H,42,45)(H,41,44,46)

Standard InChI Key:  AOVQNYCJVUDYLP-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: 808.55

Molecular Weight (Monoisotopic): 808.1329

AlogP: 3.62

#Rotatable Bonds: 16

Polar Surface Area: 167.20

Molecular Species: BASE

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.45

CX Basic pKa: 9.40

CX LogP: 4.91

CX LogD: 2.93

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.06

Np Likeness Score: -1.11

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