ID: ALA4781451

Max Phase: Preclinical

Molecular Formula: C57H80N8O14S2

Molecular Weight: 1165.44

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)C)cc1

Standard InChI:  InChI=1S/C57H80N8O14S2/c1-36(2)49(55(72)64-30-43(66)26-45(64)53(70)58-28-39-8-12-41(13-9-39)50-37(3)60-34-80-50)62-47(68)32-78-24-22-76-20-18-74-16-17-75-19-21-77-23-25-79-33-48(69)63-52(57(5,6)7)56(73)65-31-44(67)27-46(65)54(71)59-29-40-10-14-42(15-11-40)51-38(4)61-35-81-51/h8-15,34-36,43-46,49,52,66-67H,16-33H2,1-7H3,(H,58,70)(H,59,71)(H,62,68)(H,63,69)/t43-,44-,45+,46+,49+,52-/m1/s1

Standard InChI Key:  MYKUZIAADLKQLR-ZVOHJLPKSA-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: 1165.44

Molecular Weight (Monoisotopic): 1164.5235

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