ID: ALA5280188

Max Phase: Preclinical

Molecular Formula: C53H61FN10O8S

Molecular Weight: 1017.20

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCOCCOCCn2cc(CNc3cccc(Cc4c(C)c5ccc(Oc6ncccn6)cc5oc4=O)c3F)nn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C53H61FN10O8S/c1-32-41-16-15-40(71-52-56-17-8-18-57-52)27-45(41)72-51(68)42(32)25-37-9-7-10-43(46(37)54)58-28-38-29-63(62-61-38)20-22-70-24-23-69-21-19-55-48(53(4,5)6)50(67)64-30-39(65)26-44(64)49(66)60-33(2)35-11-13-36(14-12-35)47-34(3)59-31-73-47/h7-18,27,29,31,33,39,44,48,55,58,65H,19-26,28,30H2,1-6H3,(H,60,66)/t33-,39+,44-,48+/m0/s1

Standard InChI Key:  DHACDBHLGBCXSX-WQWWALRQSA-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: 1017.20

Molecular Weight (Monoisotopic): 1016.4379

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