ID: ALA5283619

Max Phase: Preclinical

Molecular Formula: C59H74N10O11S

Molecular Weight: 1131.37

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)c3)nn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C59H74N10O11S/c1-39-49-16-15-48(79-58-61-17-8-18-62-58)34-52(49)80-57(73)50(39)32-42-9-7-10-45(31-42)63-35-46-36-68(67-66-46)20-22-75-24-26-77-28-30-78-29-27-76-25-23-74-21-19-60-54(59(4,5)6)56(72)69-37-47(70)33-51(69)55(71)65-40(2)43-11-13-44(14-12-43)53-41(3)64-38-81-53/h7-18,31,34,36,38,40,47,51,54,60,63,70H,19-30,32-33,35,37H2,1-6H3,(H,65,71)/t40-,47+,51-,54+/m0/s1

Standard InChI Key:  VVXORZGLHBSHJJ-FDUKCEEESA-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: 1131.37

Molecular Weight (Monoisotopic): 1130.5259

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