ID: ALA4800411

Max Phase: Preclinical

Molecular Formula: C48H59FN8O12S2

Molecular Weight: 1023.18

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)SCCOCCOCCOCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1

Standard InChI:  InChI=1S/C48H59FN8O12S2/c1-28-39(70-27-53-28)30-9-7-29(8-10-30)24-52-41(61)35-23-31(58)25-56(35)45(65)40(55-46(66)48(49)13-14-48)47(2,3)71-22-21-68-18-17-67-19-20-69-26-37(60)51-16-15-50-33-6-4-5-32-38(33)44(64)57(43(32)63)34-11-12-36(59)54-42(34)62/h4-10,27,31,34-35,40,50,58H,11-26H2,1-3H3,(H,51,60)(H,52,61)(H,55,66)(H,54,59,62)/t31-,34?,35+,40-/m1/s1

Standard InChI Key:  DZKWSNVTZYUZTM-IINAPWRYSA-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: 1023.18

Molecular Weight (Monoisotopic): 1022.3678

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