ID: ALA4636109

Max Phase: Preclinical

Molecular Formula: C54H72N10O8S

Molecular Weight: 1021.30

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCCCn2cc(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/C54H72N10O8S/c1-6-7-28-62(33-39-18-22-41(23-19-39)50(67)60-71)53(70)57-42-24-26-45(27-25-42)72-30-13-9-8-12-29-63-34-43(59-61-63)14-10-11-15-47(66)58-49(54(3,4)5)52(69)64-35-44(65)31-46(64)51(68)55-32-38-16-20-40(21-17-38)48-37(2)56-36-73-48/h16-27,34,36,44,46,49,65,71H,6-15,28-33,35H2,1-5H3,(H,55,68)(H,57,70)(H,58,66)(H,60,67)/t44-,46+,49-/m1/s1

Standard InChI Key:  DWIIGBDAYNCWAA-CRHSMECVSA-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: 1021.30

Molecular Weight (Monoisotopic): 1020.5255

AlogP:

#Rotatable Bonds:

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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