ID: ALA4786810

Max Phase: Preclinical

Molecular Formula: C49H64N8O14S

Molecular Weight: 1021.16

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C49H64N8O14S/c1-30-42(72-29-53-30)32-10-8-31(9-11-32)25-52-44(62)37-24-33(58)26-56(37)48(66)43(49(2,3)4)54-40(61)28-71-23-21-69-19-17-67-16-18-68-20-22-70-27-39(60)51-15-14-50-35-7-5-6-34-41(35)47(65)57(46(34)64)36-12-13-38(59)55-45(36)63/h5-11,29,33,36-37,43,50,58H,12-28H2,1-4H3,(H,51,60)(H,52,62)(H,54,61)(H,55,59,63)/t33-,36?,37+,43-/m1/s1

Standard InChI Key:  CGJFILRPTIZAOW-LRLCZACISA-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: 1021.16

Molecular Weight (Monoisotopic): 1020.4263

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