ID: ALA4435032

Max Phase: Preclinical

Molecular Formula: C46H57F3IN7O9S

Molecular Weight: 1067.97

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C46H57F3IN7O9S/c1-28-41(67-27-53-28)30-8-6-29(7-9-30)24-52-44(61)37-23-32(58)25-57(37)45(62)42(46(2,3)4)55-38(59)26-65-21-20-64-19-18-63-17-15-51-14-5-16-66-56-43(60)33-11-12-34(47)39(49)40(33)54-36-13-10-31(50)22-35(36)48/h6-13,22,27,32,37,42,51,54,58H,5,14-21,23-26H2,1-4H3,(H,52,61)(H,55,59)(H,56,60)/t32-,37+,42-/m1/s1

Standard InChI Key:  NJAUAZSSHDDOBK-DDMJSYEZSA-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: 1067.97

Molecular Weight (Monoisotopic): 1067.2935

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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