ID: ALA4450915

Max Phase: Preclinical

Molecular Formula: C49H63F3IN7O6S

Molecular Weight: 1062.05

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C49H63F3IN7O6S/c1-31-44(67-30-56-31)33-17-15-32(16-18-33)28-55-47(64)40-27-35(61)29-60(40)48(65)45(49(2,3)4)58-41(62)14-11-9-7-5-6-8-10-12-23-54-24-13-25-66-59-46(63)36-20-21-37(50)42(52)43(36)57-39-22-19-34(53)26-38(39)51/h15-22,26,30,35,40,45,54,57,61H,5-14,23-25,27-29H2,1-4H3,(H,55,64)(H,58,62)(H,59,63)/t35-,40+,45-/m1/s1

Standard InChI Key:  JGSXZCFNVMIZGE-RIXQQIMYSA-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: 1062.05

Molecular Weight (Monoisotopic): 1061.3557

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