ID: ALA4740008

Max Phase: Preclinical

Molecular Formula: C52H67FN8O14S2

Molecular Weight: 1111.28

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SCCOCCOCCOCCOCCOCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1

Standard InChI:  InChI=1S/C52H67FN8O14S2/c1-32-43(76-31-57-32)34-9-7-33(8-10-34)28-56-45(65)39-27-35(62)29-60(39)49(69)44(59-50(70)52(53)13-14-52)51(2,3)77-26-25-74-22-21-72-18-17-71-19-20-73-23-24-75-30-41(64)55-16-15-54-37-6-4-5-36-42(37)48(68)61(47(36)67)38-11-12-40(63)58-46(38)66/h4-10,31,35,38-39,44,54,62H,11-30H2,1-3H3,(H,55,64)(H,56,65)(H,59,70)(H,58,63,66)/t35-,38?,39+,44-/m1/s1

Standard InChI Key:  PQLHYAZDPQJPLJ-XBAGVEDUSA-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: 1111.28

Molecular Weight (Monoisotopic): 1110.4202

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