ID: ALA5196036

Max Phase: Preclinical

Molecular Formula: C56H78N8O13S2

Molecular Weight: 1135.42

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C56H78N8O13S2/c1-35-47(78-33-59-35)39-13-9-37(10-14-39)27-57-51(69)43-25-41(65)29-63(43)53(71)49(55(3,4)5)61-45(67)31-76-23-21-74-19-17-73-18-20-75-22-24-77-32-46(68)62-50(56(6,7)8)54(72)64-30-42(66)26-44(64)52(70)58-28-38-11-15-40(16-12-38)48-36(2)60-34-79-48/h9-16,33-34,41-44,49-50,65-66H,17-32H2,1-8H3,(H,57,69)(H,58,70)(H,61,67)(H,62,68)/t41-,42-,43-,44-,49+,50+/m0/s1

Standard InChI Key:  GXUKQNHVGSQLDF-PFLUJNLJSA-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: 1135.42

Molecular Weight (Monoisotopic): 1134.5130

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. de Castro GV, Ciulli A..  (2021)  Estimating the cooperativity of PROTAC-induced ternary complexes using ¹⁹F NMR displacement assay.,  12  (10.0): [PMID:34778777] [10.1039/D1MD00215E]

Source

Source(1):

• Scientific Literature