ID: ALA5276594

Max Phase: Preclinical

Molecular Formula: C60H74N8O9S

Molecular Weight: 1083.37

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)NCCCCCCCCCCCC(=O)Nc2cccc(Cc3c(C)c4ccc(Oc5ncccn5)cc4oc3=O)c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C60H74N8O9S/c1-38-47-26-25-46(76-59-62-30-17-31-63-59)35-50(47)77-58(75)48(38)33-41-18-16-19-44(32-41)66-52(71)20-14-12-10-8-7-9-11-13-15-29-61-51(70)27-28-53(72)67-55(60(4,5)6)57(74)68-36-45(69)34-49(68)56(73)65-39(2)42-21-23-43(24-22-42)54-40(3)64-37-78-54/h16-19,21-26,30-32,35,37,39,45,49,55,69H,7-15,20,27-29,33-34,36H2,1-6H3,(H,61,70)(H,65,73)(H,66,71)(H,67,72)/t39-,45+,49-,55+/m0/s1

Standard InChI Key:  RIGADEUJFLAISP-ZIKMMIJFSA-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: 1083.37

Molecular Weight (Monoisotopic): 1082.5299

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