ID: ALA4632923

Max Phase: Preclinical

Molecular Formula: C56H76N10O8S

Molecular Weight: 1049.35

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCCCCCn2cc(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/C56H76N10O8S/c1-6-7-30-64(35-41-20-24-43(25-21-41)52(69)62-73)55(72)59-44-26-28-47(29-27-44)74-32-15-11-9-8-10-14-31-65-36-45(61-63-65)16-12-13-17-49(68)60-51(56(3,4)5)54(71)66-37-46(67)33-48(66)53(70)57-34-40-18-22-42(23-19-40)50-39(2)58-38-75-50/h18-29,36,38,46,48,51,67,73H,6-17,30-35,37H2,1-5H3,(H,57,70)(H,59,72)(H,60,68)(H,62,69)/t46-,48+,51-/m1/s1

Standard InChI Key:  IZHLISYNNRXQQO-KWXUBMIESA-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: 1049.35

Molecular Weight (Monoisotopic): 1048.5568

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