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

ID: ALA4863494

PubChem CID: 164619565

Max Phase: Preclinical

Molecular Formula: C42H39ClF3N5O7

Molecular Weight: 818.25

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)CCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI: InChI=1S/C42H39ClF3N5O7/c1-5-58-41(57)36-34(26-14-13-24(43)19-30(26)47-36)37(39(55)49-42(2,3)4)51(20-22-17-28(44)35(46)29(45)18-22)33(53)12-7-6-9-23-10-8-11-25-27(23)21-50(40(25)56)31-15-16-32(52)48-38(31)54/h8,10-11,13-14,17-19,31,37,47H,5,7,12,15-16,20-21H2,1-4H3,(H,49,55)(H,48,52,54)

Standard InChI Key: XIOIUMROBDJBEN-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: 818.25	Molecular Weight (Monoisotopic): 817.2490	AlogP: 5.99	#Rotatable Bonds: 10
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: 5.34	CX LogD: 5.34
Aromatic Rings: 4	Heavy Atoms: 58	QED Weighted: 0.08	Np Likeness Score: -0.90

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