ID: ALA4639468

Max Phase: Preclinical

Molecular Formula: C59H82N10O8S

Molecular Weight: 1091.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCCCCCCCCn2cc(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)nn2)cc1

Standard InChI:  InChI=1S/C59H82N10O8S/c1-6-7-33-67(38-44-23-27-46(28-24-44)55(72)65-76)58(75)62-47-29-31-50(32-30-47)77-35-18-14-12-10-8-9-11-13-17-34-68-39-48(64-66-68)19-15-16-20-52(71)63-54(59(3,4)5)57(74)69-40-49(70)36-51(69)56(73)60-37-43-21-25-45(26-22-43)53-42(2)61-41-78-53/h21-32,39,41,49,51,54,70,76H,6-20,33-38,40H2,1-5H3,(H,60,73)(H,62,75)(H,63,71)(H,65,72)/t49-,51+,54-/m1/s1

Standard InChI Key:  QLLXPSZTCLBVQY-UFUXGVROSA-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: 1091.43

Molecular Weight (Monoisotopic): 1090.6038

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. Yang K, Wu H, Zhang Z, Leisten ED, Nie X, Liu B, Wen Z, Zhang J, Cunningham MD, Tang W..  (2020)  Development of Selective Histone Deacetylase 6 (HDAC6) Degraders Recruiting Von Hippel-Lindau (VHL) E3 Ubiquitin Ligase.,  11  (4): [PMID:32292566] [10.1021/acsmedchemlett.0c00046]

Source

Source(1):

• Scientific Literature