ID: ALA5273449

Max Phase: Preclinical

Molecular Formula: C57H70N10O10S

Molecular Weight: 1087.31

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCOCCOCCOCCOCCn2cc(CNc3cccc(Cc4c(C)c5ccc(Oc6ncccn6)cc5oc4=O)c3)nn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C57H70N10O10S/c1-37-47-16-15-46(76-56-59-17-8-18-60-56)32-50(47)77-55(71)48(37)30-40-9-7-10-43(29-40)61-33-44-34-66(65-64-44)20-22-73-24-26-75-28-27-74-25-23-72-21-19-58-52(57(4,5)6)54(70)67-35-45(68)31-49(67)53(69)63-38(2)41-11-13-42(14-12-41)51-39(3)62-36-78-51/h7-18,29,32,34,36,38,45,49,52,58,61,68H,19-28,30-31,33,35H2,1-6H3,(H,63,69)/t38-,45+,49-,52+/m0/s1

Standard InChI Key:  ZJMDJYUGCSQAEV-UTQKRDDMSA-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: 1087.31

Molecular Weight (Monoisotopic): 1086.4997

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