N-((1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl)-4-((1'-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)-1,4'-bipiperidin-4-yl)ethynyl)benzamide

ID: ALA4742358

PubChem CID: 154979694

Max Phase: Preclinical

Molecular Formula: C47H49ClN6O6

Molecular Weight: 829.40

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1(C)[C@H](NC(=O)c2ccc(C#CC3CCN(C4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1

Standard InChI: InChI=1S/C47H49ClN6O6/c1-46(2)44(47(3,4)45(46)60-33-15-14-31(27-49)35(48)26-33)51-40(56)30-12-10-28(11-13-30)8-9-29-18-22-52(23-19-29)32-20-24-53(25-21-32)36-7-5-6-34-39(36)43(59)54(42(34)58)37-16-17-38(55)50-41(37)57/h5-7,10-15,26,29,32,37,44-45H,16-25H2,1-4H3,(H,51,56)(H,50,55,57)/t37?,44-,45-

Standard InChI Key: JFDLNPIBQDRWHM-FMQKDUAYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

AR Tclin VHL/Androgen receptor (497 Activities)

Discover Target: AR

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

AR Tclin Protein cereblon/Androgen receptor (263 Activities)

Discover Target: AR

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: 829.40	Molecular Weight (Monoisotopic): 828.3402	AlogP: 5.96	#Rotatable Bonds: 7
Polar Surface Area: 152.15	Molecular Species: BASE	HBA: 9	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.60	CX Basic pKa: 9.46	CX LogP: 6.09	CX LogD: 4.04
Aromatic Rings: 3	Heavy Atoms: 60	QED Weighted: 0.22	Np Likeness Score: -0.64

References

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N-((1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl)-4-((1'-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)-1,4'-bipiperidin-4-yl)ethynyl)benzamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source