ID: ALA4752040

Max Phase: Preclinical

Molecular Formula: C51H68N8O15S

Molecular Weight: 1065.21

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C51H68N8O15S/c1-32-44(75-31-55-32)34-10-8-33(9-11-34)27-54-46(64)39-26-35(60)28-58(39)50(68)45(51(2,3)4)56-42(63)30-74-25-23-72-21-19-70-17-16-69-18-20-71-22-24-73-29-41(62)53-15-14-52-37-7-5-6-36-43(37)49(67)59(48(36)66)38-12-13-40(61)57-47(38)65/h5-11,31,35,38-39,45,52,60H,12-30H2,1-4H3,(H,53,62)(H,54,64)(H,56,63)(H,57,61,65)/t35-,38?,39+,45-/m1/s1

Standard InChI Key:  RYUOWYBJHFPQOX-UTKYEEBISA-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: 1065.21

Molecular Weight (Monoisotopic): 1064.4525

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