(2S,4R)-1-((S)-2-(tert-butyl)-14-(4-(((3-((4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl)methyl)phenyl)amino)methyl)-1H-1,2,3-triazol-1-yl)-6,9,12-trioxa-3-azatetradecanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA5283052

Chembl Id: CHEMBL5283052

Max Phase: Preclinical

Molecular Formula: C55H66N10O9S

Molecular Weight: 1043.26

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCOCCOCCOCCn2cc(CNc3cccc(Cc4c(C)c5ccc(Oc6ncccn6)cc5oc4=O)c3)nn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C55H66N10O9S/c1-35-45-16-15-44(73-54-57-17-8-18-58-54)30-48(45)74-53(69)46(35)28-38-9-7-10-41(27-38)59-31-42-32-64(63-62-42)20-22-71-24-26-72-25-23-70-21-19-56-50(55(4,5)6)52(68)65-33-43(66)29-47(65)51(67)61-36(2)39-11-13-40(14-12-39)49-37(3)60-34-75-49/h7-18,27,30,32,34,36,43,47,50,56,59,66H,19-26,28-29,31,33H2,1-6H3,(H,61,67)/t36-,43+,47-,50+/m0/s1

Standard InChI Key:  JBDVDQPOIUKFAX-YAACMXKBSA-N

Alternative Forms

1. Parent:

   

   ALA5283052

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1043.26

Molecular Weight (Monoisotopic): 1042.4735

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. Wang C, Wang H, Zheng C, Li B, Liu Z, Zhang L, Yuan L, Xu P..  (2023)  Discovery of Coumarin-Based MEK1/2 PROTAC Effective in Human Cancer Cells.,  14  (1.0): [PMID:36655129] [10.1021/acsmedchemlett.2c00446]

Source

Source(1):

• Scientific Literature