ID: ALA5290134

Max Phase: Preclinical

Molecular Formula: C53H66ClN9O11S2

Molecular Weight: 1104.75

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc2c(c1)OCCOCCO[C@H](NC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)COCCOCCOCC(=O)N[C@H](C(C)(C)C)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NC2

Standard InChI:  InChI=1S/C53H66ClN9O11S2/c1-30-32(3)76-52-45(30)46(34-10-12-37(54)13-11-34)57-39(49-61-60-33(4)63(49)52)24-42(65)58-44-28-72-17-15-69-14-16-71-27-43(66)59-48(53(5,6)7)51(68)62-26-38(64)23-40(62)50(67)55-25-36-9-8-35(47-31(2)56-29-75-47)22-41(36)73-20-18-70-19-21-74-44/h8-13,22,29,38-40,44,48,64H,14-21,23-28H2,1-7H3,(H,55,67)(H,58,65)(H,59,66)/t38-,39-,40+,44-,48-/m0/s1

Standard InChI Key:  XWYAQFRIAAYGOB-XIDYEGKZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1104.75

Molecular Weight (Monoisotopic): 1103.4012

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. Li D, Yu D, Li Y, Yang R..  (2022)  A bibliometric analysis of PROTAC from 2001 to 2021.,  244  [PMID:36274273] [10.1016/j.ejmech.2022.114838]

Source

Source(1):

• Scientific Literature