ID: ALA5278279

Max Phase: Preclinical

Molecular Formula: C55H65FN10O9S

Molecular Weight: 1061.25

Representations

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)c3F)nn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C55H65FN10O9S/c1-34-43-16-15-42(74-54-58-17-8-18-59-54)29-47(43)75-53(70)44(34)27-39-9-7-10-45(48(39)56)60-30-40-31-65(64-63-40)20-22-72-24-26-73-25-23-71-21-19-57-50(55(4,5)6)52(69)66-32-41(67)28-46(66)51(68)62-35(2)37-11-13-38(14-12-37)49-36(3)61-33-76-49/h7-18,29,31,33,35,41,46,50,57,60,67H,19-28,30,32H2,1-6H3,(H,62,68)/t35-,41+,46-,50+/m0/s1

Standard InChI Key:  NPFIGSYRYNDRCW-ULINFHPISA-N

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

Properties

Molecular Weight: 1061.25

Molecular Weight (Monoisotopic): 1060.4641

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