ID: ALA5279825

Max Phase: Preclinical

Molecular Formula: C57H69FN10O10S

Molecular Weight: 1105.30

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)c3F)nn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C57H69FN10O10S/c1-36-45-16-15-44(77-56-60-17-8-18-61-56)31-49(45)78-55(72)46(36)29-41-9-7-10-47(50(41)58)62-32-42-33-67(66-65-42)20-22-74-24-26-76-28-27-75-25-23-73-21-19-59-52(57(4,5)6)54(71)68-34-43(69)30-48(68)53(70)64-37(2)39-11-13-40(14-12-39)51-38(3)63-35-79-51/h7-18,31,33,35,37,43,48,52,59,62,69H,19-30,32,34H2,1-6H3,(H,64,70)/t37-,43+,48-,52+/m0/s1

Standard InChI Key:  PNTMCLRWCUWUEW-SMCXORSOSA-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: 1105.30

Molecular Weight (Monoisotopic): 1104.4903

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