ID: ALA5270177

Max Phase: Preclinical

Molecular Formula: C54H61FN8O9S

Molecular Weight: 1017.19

Representations

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

Standard InChI:  InChI=1S/C54H61FN8O9S/c1-31-39-20-19-38(71-53-57-24-11-25-58-53)28-43(39)72-52(70)40(31)26-36-12-10-13-41(47(36)55)61-45(66)14-8-7-9-23-56-44(65)21-22-46(67)62-49(54(4,5)6)51(69)63-29-37(64)27-42(63)50(68)60-32(2)34-15-17-35(18-16-34)48-33(3)59-30-73-48/h10-13,15-20,24-25,28,30,32,37,42,49,64H,7-9,14,21-23,26-27,29H2,1-6H3,(H,56,65)(H,60,68)(H,61,66)(H,62,67)/t32-,37+,42-,49+/m0/s1

Standard InChI Key:  MDMZMONPIIHGAS-UTSAOXQLSA-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: 1017.19

Molecular Weight (Monoisotopic): 1016.4266

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