ID: ALA4780600

Max Phase: Preclinical

Molecular Formula: C51H67F3IN7O6S

Molecular Weight: 1090.11

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C51H67F3IN7O6S/c1-32(34-17-19-35(20-18-34)46-33(2)56-31-69-46)57-49(66)42-29-37(63)30-62(42)50(67)47(51(3,4)5)59-43(64)16-13-11-9-7-8-10-12-14-25-61(6)26-15-27-68-60-48(65)38-22-23-39(52)44(54)45(38)58-41-24-21-36(55)28-40(41)53/h17-24,28,31-32,37,42,47,58,63H,7-16,25-27,29-30H2,1-6H3,(H,57,66)(H,59,64)(H,60,65)/t32-,37-,42+,47+/m0/s1

Standard InChI Key:  DXMOVGRUXPNRRX-ABFSSZHISA-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: 1090.11

Molecular Weight (Monoisotopic): 1089.3870

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