ID: ALA5186923

Max Phase: Preclinical

Molecular Formula: C76H94ClF3N10O10S4

Molecular Weight: 1528.36

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCC(=O)N2CCN(C[C@H](CCSc3ccccc3)Nc3ccc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)cc4)cc3S(=O)(=O)C(F)(F)F)CC2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C76H94ClF3N10O10S4/c1-51-69(102-50-82-51)54-19-17-52(18-20-54)46-81-72(95)65-43-60(91)49-90(65)73(96)70(74(2,3)4)84-67(92)15-11-8-12-16-68(93)89-40-36-87(37-41-89)48-58(32-42-101-61-13-9-7-10-14-61)83-64-30-29-62(44-66(64)103(97,98)76(78,79)80)104(99,100)85-71(94)55-23-27-59(28-24-55)88-38-34-86(35-39-88)47-56-45-75(5,6)33-31-63(56)53-21-25-57(77)26-22-53/h7,9-10,13-14,17-30,44,50,58,60,65,70,83,91H,8,11-12,15-16,31-43,45-49H2,1-6H3,(H,81,95)(H,84,92)(H,85,94)/t58-,60+,65-,70?/m0/s1

Standard InChI Key:  XLERRINNYPOIQK-DMHRHFPFSA-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: 1528.36

Molecular Weight (Monoisotopic): 1526.5678

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. Gopalsamy A..  (2022)  Selectivity through Targeted Protein Degradation (TPD).,  65  (12.0): [PMID:35658428] [10.1021/acs.jmedchem.2c00397]

Source

Source(1):

• Scientific Literature