ID: ALA4642070

Max Phase: Preclinical

Molecular Formula: C53H70N10O8S

Molecular Weight: 1007.27

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCCn2cc(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/C53H70N10O8S/c1-6-7-27-61(32-38-17-21-40(22-18-38)49(66)59-70)52(69)56-41-23-25-44(26-24-41)71-29-12-8-11-28-62-33-42(58-60-62)13-9-10-14-46(65)57-48(53(3,4)5)51(68)63-34-43(64)30-45(63)50(67)54-31-37-15-19-39(20-16-37)47-36(2)55-35-72-47/h15-26,33,35,43,45,48,64,70H,6-14,27-32,34H2,1-5H3,(H,54,67)(H,56,69)(H,57,65)(H,59,66)/t43-,45+,48-/m1/s1

Standard InChI Key:  JSNLPUSGJAHSQL-FHGSKKDFSA-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: 1007.27

Molecular Weight (Monoisotopic): 1006.5099

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