ID: ALA5268864

Max Phase: Preclinical

Molecular Formula: C56H65FN8O9S

Molecular Weight: 1045.25

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)NCCCCCCCC(=O)Nc2cccc(Cc3c(C)c4ccc(Oc5ncccn5)cc4oc3=O)c2F)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C56H65FN8O9S/c1-33-41-22-21-40(73-55-59-26-13-27-60-55)30-45(41)74-54(72)42(33)28-38-14-12-15-43(49(38)57)63-47(68)16-10-8-7-9-11-25-58-46(67)23-24-48(69)64-51(56(4,5)6)53(71)65-31-39(66)29-44(65)52(70)62-34(2)36-17-19-37(20-18-36)50-35(3)61-32-75-50/h12-15,17-22,26-27,30,32,34,39,44,51,66H,7-11,16,23-25,28-29,31H2,1-6H3,(H,58,67)(H,62,70)(H,63,68)(H,64,69)/t34-,39+,44-,51+/m0/s1

Standard InChI Key:  PBXAYBHNFIYDKE-FSWDDVHZSA-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: 1045.25

Molecular Weight (Monoisotopic): 1044.4579

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