ID: ALA4225474

Max Phase: Preclinical

Molecular Formula: C50H59ClN12O7S2

Molecular Weight: 1039.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCc2cn(CCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)nn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C50H59ClN12O7S2/c1-28-30(3)72-49-42(28)43(33-12-14-35(51)15-13-33)55-38(46-59-57-31(4)63(46)49)21-40(65)52-16-17-61-23-36(58-60-61)25-69-18-19-70-26-41(66)56-45(50(5,6)7)48(68)62-24-37(64)20-39(62)47(67)53-22-32-8-10-34(11-9-32)44-29(2)54-27-71-44/h8-15,23,27,37-39,45,64H,16-22,24-26H2,1-7H3,(H,52,65)(H,53,67)(H,56,66)/t37-,38+,39+,45-/m1/s1

Standard InChI Key:  LJQXZKRBYGZAEU-DPSJZEHMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1039.69

Molecular Weight (Monoisotopic): 1038.3760

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. Wurz RP, Dellamaggiore K, Dou H, Javier N, Lo MC, McCarter JD, Mohl D, Sastri C, Lipford JR, Cee VJ..  (2018)  A "Click Chemistry Platform" for the Rapid Synthesis of Bispecific Molecules for Inducing Protein Degradation.,  61  (2): [PMID:28378579] [10.1021/acs.jmedchem.6b01781]

Source

Source(1):

• Scientific Literature