ID: ALA4639480

Max Phase: Preclinical

Molecular Formula: C58H80N10O8S

Molecular Weight: 1077.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCCCCCCCn2cc(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/C58H80N10O8S/c1-6-7-32-66(37-43-22-26-45(27-23-43)54(71)64-75)57(74)61-46-28-30-49(31-29-46)76-34-17-13-11-9-8-10-12-16-33-67-38-47(63-65-67)18-14-15-19-51(70)62-53(58(3,4)5)56(73)68-39-48(69)35-50(68)55(72)59-36-42-20-24-44(25-21-42)52-41(2)60-40-77-52/h20-31,38,40,48,50,53,69,75H,6-19,32-37,39H2,1-5H3,(H,59,72)(H,61,74)(H,62,70)(H,64,71)/t48-,50+,53-/m1/s1

Standard InChI Key:  PMSMKOCJIXWLIK-VRPYQTDJSA-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: 1077.41

Molecular Weight (Monoisotopic): 1076.5881

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