ID: ALA4755175

Max Phase: Preclinical

Molecular Formula: C49H61FN8O13S

Molecular Weight: 1021.13

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(OCCOCCOCCOCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1

Standard InChI:  InChI=1S/C49H61FN8O13S/c1-28-40(72-27-54-28)29-8-9-30(24-53-42(62)35-23-31(59)25-57(35)46(66)41(48(2,3)4)56-47(67)49(50)12-13-49)36(22-29)71-21-20-69-17-16-68-18-19-70-26-38(61)52-15-14-51-33-7-5-6-32-39(33)45(65)58(44(32)64)34-10-11-37(60)55-43(34)63/h5-9,22,27,31,34-35,41,51,59H,10-21,23-26H2,1-4H3,(H,52,61)(H,53,62)(H,56,67)(H,55,60,63)/t31-,34?,35+,41-/m1/s1

Standard InChI Key:  TXCXPPPSDJWMNI-MQKNCPGISA-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: 1021.13

Molecular Weight (Monoisotopic): 1020.4063

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