ethyl 3-(2-(tert-butylamino)-1-(N-(4-chlorobenzyl)-7-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)hept-6-ynamido)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylate

ID: ALA4856204

PubChem CID: 164610827

Max Phase: Preclinical

Molecular Formula: C44H45Cl2N5O7

Molecular Weight: 826.78

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)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI: InChI=1S/C44H45Cl2N5O7/c1-5-58-43(57)38-37(31-20-19-29(46)23-33(31)47-38)39(41(55)49-44(2,3)4)51(24-26-15-17-28(45)18-16-26)36(53)14-9-7-6-8-11-27-12-10-13-30-32(27)25-50(42(30)56)34-21-22-35(52)48-40(34)54/h10,12-13,15-20,23,34,39,47H,5-7,9,14,21-22,24-25H2,1-4H3,(H,49,55)(H,48,52,54)

Standard InChI Key: XDAGBGVNXQDSFS-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

CRBN Tclin Cereblon/GSPT1 (159 Activities)

Discover Target: CRBN

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

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: 826.78	Molecular Weight (Monoisotopic): 825.2696	AlogP: 7.01	#Rotatable Bonds: 12
Polar Surface Area: 157.98	Molecular Species: NEUTRAL	HBA: 7	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.31	CX Basic pKa: ┄	CX LogP: 6.40	CX LogD: 6.40
Aromatic Rings: 4	Heavy Atoms: 58	QED Weighted: 0.06	Np Likeness Score: -0.70

ethyl 3-(2-(tert-butylamino)-1-(N-(4-chlorobenzyl)-7-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)hept-6-ynamido)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source