Ethyl 6-chloro-3-((7-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-(3,4,5-trifluorobenzyl)hept-6-ynamido)methyl)-1H-indole-2-carboxylate

ID: ALA4850351

PubChem CID: 164615575

Max Phase: Preclinical

Molecular Formula: C39H34ClF3N4O6

Molecular Weight: 747.17

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOC(=O)c1[nH]c2cc(Cl)ccc2c1CN(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI: InChI=1S/C39H34ClF3N4O6/c1-2-53-39(52)36-28(25-13-12-24(40)18-31(25)44-36)20-46(19-22-16-29(41)35(43)30(42)17-22)34(49)11-6-4-3-5-8-23-9-7-10-26-27(23)21-47(38(26)51)32-14-15-33(48)45-37(32)50/h7,9-10,12-13,16-18,32,44H,2-4,6,11,14-15,19-21H2,1H3,(H,45,48,50)

Standard InChI Key: CQFIHGSLMIVZFY-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

RS4-11 (1012 Activities)

Explore this target

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

MDM2 Tchem Protein cereblon/E3 ubiquitin-protein ligase Mdm2 (233 Activities)

Discover Target: MDM2

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

TP53 Tchem Cereblon/Tumour suppressor p53/oncoprotein Mdm2 (52 Activities)

Discover Target: TP53

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

CRBN Tclin Cereblon/GSPT1 (159 Activities)

Discover Target: CRBN

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: 747.17	Molecular Weight (Monoisotopic): 746.2119	AlogP: 6.32	#Rotatable Bonds: 11
Polar Surface Area: 128.88	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.45	CX Basic pKa: ┄	CX LogP: 6.07	CX LogD: 6.07
Aromatic Rings: 4	Heavy Atoms: 53	QED Weighted: 0.06	Np Likeness Score: -0.64

Ethyl 6-chloro-3-((7-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-(3,4,5-trifluorobenzyl)hept-6-ynamido)methyl)-1H-indole-2-carboxylate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source