ID: ALA4790383

Max Phase: Preclinical

Molecular Formula: C57H58N6O9S2

Molecular Weight: 1035.26

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCOc2ccc(/C=N/NC(=O)c3ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C57H58N6O9S2/c1-33(36-11-15-38(16-12-36)51-34(2)58-32-73-51)60-55(70)46-28-43(66)31-63(46)56(71)53(57(3,4)5)61-48(67)8-6-7-27-72-44-24-9-35(10-25-44)30-59-62-54(69)40-17-13-37(14-18-40)50(68)49-45-26-23-42(65)29-47(45)74-52(49)39-19-21-41(64)22-20-39/h9-26,29-30,32-33,43,46,53,64-66H,6-8,27-28,31H2,1-5H3,(H,60,70)(H,61,67)(H,62,69)/b59-30+/t33-,43+,46-,53+/m0/s1

Standard InChI Key:  VVAVIHDLCKOZJR-WFZPVKHBSA-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: 1035.26

Molecular Weight (Monoisotopic): 1034.3707

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. Lin X,Xiang H,Luo G.  (2020)  Targeting estrogen receptor α for degradation with PROTACs: A promising approach to overcome endocrine resistance.,  206  [PMID:32829249] [10.1016/j.ejmech.2020.112689]

2. Wang C, Zhang Y, Wang J, Xing D..  (2022)  VHL-based PROTACs as potential therapeutic agents: Recent progress and perspectives.,  227  [PMID:34656901] [10.1016/j.ejmech.2021.113906]

Source

Source(1):

• Scientific Literature