ID: ALA4466016

Max Phase: Preclinical

Molecular Formula: C45H55F3IN7O6S

Molecular Weight: 1005.94

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C45H55F3IN7O6S/c1-27-40(63-26-52-27)29-13-11-28(12-14-29)24-51-43(60)36-23-31(57)25-56(36)44(61)41(45(2,3)4)54-37(58)10-7-5-6-8-19-50-20-9-21-62-55-42(59)32-16-17-33(46)38(48)39(32)53-35-18-15-30(49)22-34(35)47/h11-18,22,26,31,36,41,50,53,57H,5-10,19-21,23-25H2,1-4H3,(H,51,60)(H,54,58)(H,55,59)/t31-,36+,41-/m1/s1

Standard InChI Key:  PEVXBQSIOPXVET-KSEFXOEKSA-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: 1005.94

Molecular Weight (Monoisotopic): 1005.2931

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