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

ID: ALA4878830

PubChem CID: 164626246

Max Phase: Preclinical

Molecular Formula: C43H41ClF3N5O7

Molecular Weight: 832.28

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

Standard InChI: InChI=1S/C43H41ClF3N5O7/c1-5-59-42(58)37-35(27-15-14-25(44)20-31(27)48-37)38(40(56)50-43(2,3)4)52(21-23-18-29(45)36(47)30(46)19-23)34(54)13-8-6-7-10-24-11-9-12-26-28(24)22-51(41(26)57)32-16-17-33(53)49-39(32)55/h9,11-12,14-15,18-20,32,38,48H,5-6,8,13,16-17,21-22H2,1-4H3,(H,50,56)(H,49,53,55)

Standard InChI Key: WWXPWUMFQYKOPY-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: 832.28	Molecular Weight (Monoisotopic): 831.2647	AlogP: 6.38	#Rotatable Bonds: 11
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: 5.78	CX LogD: 5.78
Aromatic Rings: 4	Heavy Atoms: 59	QED Weighted: 0.05	Np Likeness Score: -0.87

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