(2S,4R)-1-[(2S)-2-[5-[1-[11-[4-[[butyl-[[4-(hydroxycarbamoyl)phenyl]methyl]carbamoyl]amino]phenoxy]undecyl]triazol-4-yl]pentanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-N-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

ID: ALA4639468

PubChem CID: 156012967

Max Phase: Preclinical

Molecular Formula: C59H82N10O8S

Molecular Weight: 1091.43

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCCCCCCCCn2cc(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/C59H82N10O8S/c1-6-7-33-67(38-44-23-27-46(28-24-44)55(72)65-76)58(75)62-47-29-31-50(32-30-47)77-35-18-14-12-10-8-9-11-13-17-34-68-39-48(64-66-68)19-15-16-20-52(71)63-54(59(3,4)5)57(74)69-40-49(70)36-51(69)56(73)60-37-43-21-25-45(26-22-43)53-42(2)61-41-78-53/h21-32,39,41,49,51,54,70,76H,6-20,33-38,40H2,1-5H3,(H,60,73)(H,62,75)(H,63,71)(H,65,72)/t49-,51+,54-/m1/s1

Standard InChI Key: QLLXPSZTCLBVQY-UFUXGVROSA-N

Molfile:

 
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M  END

Associated Targets(Human)

HDAC6 Tclin VHL/Histone deacetylase 6 (41 Activities)

Discover Target: HDAC6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VHL Tchem VHL/Aiolos (2 Activities)

Discover Target: VHL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VHL Tchem VHL/Ikaros (1 Activities)

Discover Target: VHL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HDAC7 Tclin VHL/Histone deacetylase 7 (3 Activities)

Discover Target: HDAC7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HDAC5 Tclin VHL/Histone deacetylase 5 (3 Activities)

Discover Target: HDAC5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HDAC4 Tclin VHL/Histone deacetylase 4 (28 Activities)

Discover Target: HDAC4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HDAC3 Tclin VHL/Histone deacetylase 3 (77 Activities)

Discover Target: HDAC3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HDAC2 Tclin VHL/Histone deacetylase 2 (81 Activities)

Discover Target: HDAC2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HDAC1 Tclin VHL/Histone deacetylase 1 (90 Activities)

Discover Target: HDAC1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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

Calculated Properties

Molecular Weight: 1091.43	Molecular Weight (Monoisotopic): 1090.6038	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]

(2S,4R)-1-[(2S)-2-[5-[1-[11-[4-[[butyl-[[4-(hydroxycarbamoyl)phenyl]methyl]carbamoyl]amino]phenoxy]undecyl]triazol-4-yl]pentanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-N-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source