ID: ALA4639965

Max Phase: Preclinical

Molecular Formula: C55H74N10O8S

Molecular Weight: 1035.33

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCCCCn2cc(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/C55H74N10O8S/c1-6-7-29-63(34-40-19-23-42(24-20-40)51(68)61-72)54(71)58-43-25-27-46(28-26-43)73-31-14-10-8-9-13-30-64-35-44(60-62-64)15-11-12-16-48(67)59-50(55(3,4)5)53(70)65-36-45(66)32-47(65)52(69)56-33-39-17-21-41(22-18-39)49-38(2)57-37-74-49/h17-28,35,37,45,47,50,66,72H,6-16,29-34,36H2,1-5H3,(H,56,69)(H,58,71)(H,59,67)(H,61,68)/t45-,47+,50-/m1/s1

Standard InChI Key:  JCAUTXVEGLHJKO-KHDRDAPVSA-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: 1035.33

Molecular Weight (Monoisotopic): 1034.5412

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