(2S,4R)-1-((S)-17-(tert-Butyl)-1-(3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)phenyl)-1,15-dioxo-3-oxa-2,7,16-triazaoctadecan-18-oyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)-pyrrolidine-2-carboxamide

ID: ALA4759294

Chembl Id: CHEMBL4759294

PubChem CID: 162504403

Max Phase: Preclinical

Molecular Formula: C46H57F3IN7O6S

Molecular Weight: 1019.97

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C46H57F3IN7O6S/c1-28-41(64-27-53-28)30-14-12-29(13-15-30)25-52-44(61)37-24-32(58)26-57(37)45(62)42(46(2,3)4)55-38(59)11-8-6-5-7-9-20-51-21-10-22-63-56-43(60)33-17-18-34(47)39(49)40(33)54-36-19-16-31(50)23-35(36)48/h12-19,23,27,32,37,42,51,54,58H,5-11,20-22,24-26H2,1-4H3,(H,52,61)(H,55,59)(H,56,60)/t32-,37+,42-/m1/s1

Standard InChI Key:  QQHRBAFJHPQTSL-DDMJSYEZSA-N

Alternative Forms

1. Parent:

   

   ALA4759294

   ---

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

Calculated Properties

Molecular Weight: 1019.97

Molecular Weight (Monoisotopic): 1019.3088

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