ID: ALA4740799

Max Phase: Preclinical

Molecular Formula: C53H69FN8O15S

Molecular Weight: 1109.24

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)C)c(OCCOCCOCCOCCOCCOCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1

Standard InChI:  InChI=1S/C53H69FN8O15S/c1-32-44(78-31-58-32)33-8-9-34(28-57-46(66)39-27-35(63)29-61(39)50(70)45(52(2,3)4)60-51(71)53(54)12-13-53)40(26-33)77-25-24-75-21-20-73-17-16-72-18-19-74-22-23-76-30-42(65)56-15-14-55-37-7-5-6-36-43(37)49(69)62(48(36)68)38-10-11-41(64)59-47(38)67/h5-9,26,31,35,38-39,45,55,63H,10-25,27-30H2,1-4H3,(H,56,65)(H,57,66)(H,60,71)(H,59,64,67)/t35-,38?,39+,45-/m1/s1

Standard InChI Key:  LWFPDHHBRFLHRB-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: 1109.24

Molecular Weight (Monoisotopic): 1108.4587

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