ethyl 3-(2-(tert-butylamino)-1-(11-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-(3,4,5-trifluorobenzyl)undec-10-ynamido)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylate

ID: ALA4876673

PubChem CID: 164627456

Max Phase: Preclinical

Molecular Formula: C48H51ClF3N5O7

Molecular Weight: 902.41

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(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI: InChI=1S/C48H51ClF3N5O7/c1-5-64-47(63)42-40(32-20-19-30(49)25-36(32)53-42)43(45(61)55-48(2,3)4)57(26-28-23-34(50)41(52)35(51)24-28)39(59)18-13-11-9-7-6-8-10-12-15-29-16-14-17-31-33(29)27-56(46(31)62)37-21-22-38(58)54-44(37)60/h14,16-17,19-20,23-25,37,43,53H,5-11,13,18,21-22,26-27H2,1-4H3,(H,55,61)(H,54,58,60)

Standard InChI Key: LUISQUONUBEFKH-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

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: 902.41	Molecular Weight (Monoisotopic): 901.3429	AlogP: 8.33	#Rotatable Bonds: 16
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: 8.01	CX LogD: 8.01
Aromatic Rings: 4	Heavy Atoms: 64	QED Weighted: 0.03	Np Likeness Score: -0.77

ethyl 3-(2-(tert-butylamino)-1-(11-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-(3,4,5-trifluorobenzyl)undec-10-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