ID: ALA5280121

Max Phase: Preclinical

Molecular Formula: C59H72N8O9S

Molecular Weight: 1069.34

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)NCCCCCCCCCCC(=O)Nc2cccc(Cc3c(C)c4ccc(Oc5ncccn5)cc4oc3=O)c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C59H72N8O9S/c1-37-46-25-24-45(75-58-61-29-16-30-62-58)34-49(46)76-57(74)47(37)32-40-17-15-18-43(31-40)65-51(70)19-13-11-9-7-8-10-12-14-28-60-50(69)26-27-52(71)66-54(59(4,5)6)56(73)67-35-44(68)33-48(67)55(72)64-38(2)41-20-22-42(23-21-41)53-39(3)63-36-77-53/h15-18,20-25,29-31,34,36,38,44,48,54,68H,7-14,19,26-28,32-33,35H2,1-6H3,(H,60,69)(H,64,72)(H,65,70)(H,66,71)/t38-,44+,48-,54+/m0/s1

Standard InChI Key:  RFYHGFDYLXXYEE-NBABBAIJSA-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: 1069.34

Molecular Weight (Monoisotopic): 1068.5143

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