ID: ALA4759805

Max Phase: Preclinical

Molecular Formula: C48H61F3IN7O6S

Molecular Weight: 1048.02

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C48H61F3IN7O6S/c1-30-43(66-29-55-30)32-16-14-31(15-17-32)27-54-46(63)39-26-34(60)28-59(39)47(64)44(48(2,3)4)57-40(61)13-10-8-6-5-7-9-11-22-53-23-12-24-65-58-45(62)35-19-20-36(49)41(51)42(35)56-38-21-18-33(52)25-37(38)50/h14-21,25,29,34,39,44,53,56,60H,5-13,22-24,26-28H2,1-4H3,(H,54,63)(H,57,61)(H,58,62)/t34-,39+,44-/m1/s1

Standard InChI Key:  QYHUXMHVDIGTRN-SVJXQAPASA-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: 1048.02

Molecular Weight (Monoisotopic): 1047.3401

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. 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