ID: ALA5277498

Max Phase: Preclinical

Molecular Formula: C59H73FN10O11S

Molecular Weight: 1149.36

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCOCCOCCOCCOCCOCCn2cc(CNc3cccc(Cc4c(C)c5ccc(Oc6ncccn6)cc5oc4=O)c3F)nn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C59H73FN10O11S/c1-38-47-16-15-46(80-58-62-17-8-18-63-58)33-51(47)81-57(74)48(38)31-43-9-7-10-49(52(43)60)64-34-44-35-69(68-67-44)20-22-76-24-26-78-28-30-79-29-27-77-25-23-75-21-19-61-54(59(4,5)6)56(73)70-36-45(71)32-50(70)55(72)66-39(2)41-11-13-42(14-12-41)53-40(3)65-37-82-53/h7-18,33,35,37,39,45,50,54,61,64,71H,19-32,34,36H2,1-6H3,(H,66,72)/t39-,45+,50-,54+/m0/s1

Standard InChI Key:  IXAOVDSCUZVPLD-FANAHGLFSA-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: 1149.36

Molecular Weight (Monoisotopic): 1148.5165

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