ID: ALA4790969

Max Phase: Preclinical

Molecular Formula: C57H80N8O18S

Molecular Weight: 1197.37

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C57H80N8O18S/c1-38-50(84-37-61-38)40-10-8-39(9-11-40)33-60-52(70)45-32-41(66)34-64(45)56(74)51(57(2,3)4)62-48(69)36-83-31-29-81-27-25-79-23-21-77-19-17-75-16-18-76-20-22-78-24-26-80-28-30-82-35-47(68)59-15-14-58-43-7-5-6-42-49(43)55(73)65(54(42)72)44-12-13-46(67)63-53(44)71/h5-11,37,41,44-45,51,58,66H,12-36H2,1-4H3,(H,59,68)(H,60,70)(H,62,69)(H,63,67,71)/t41-,44?,45+,51-/m1/s1

Standard InChI Key:  QGVXLBFFRLCUDW-UWSMTTORSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1197.37

Molecular Weight (Monoisotopic): 1196.5311

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. Girardini M,Maniaci C,Hughes SJ,Testa A,Ciulli A.  (2019)  Cereblon versus VHL: Hijacking E3 ligases against each other using PROTACs.,  27  (12.0): [PMID:30826187] [10.1016/j.bmc.2019.02.048]

Source

Source(1):

• Scientific Literature