ethyl 3-(2-(tert-butylamino)-1-(9-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-(3,4,5-trifluorobenzyl)non-8-ynamido)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylate

ID: ALA4868309

PubChem CID: 164620218

Max Phase: Preclinical

Molecular Formula: C46H47ClF3N5O7

Molecular Weight: 874.36

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

Standard InChI: InChI=1S/C46H47ClF3N5O7/c1-5-62-45(61)40-38(30-18-17-28(47)23-34(30)51-40)41(43(59)53-46(2,3)4)55(24-26-21-32(48)39(50)33(49)22-26)37(57)16-11-9-7-6-8-10-13-27-14-12-15-29-31(27)25-54(44(29)60)35-19-20-36(56)52-42(35)58/h12,14-15,17-18,21-23,35,41,51H,5-9,11,16,19-20,24-25H2,1-4H3,(H,53,59)(H,52,56,58)

Standard InChI Key: MFUGREJDISQKLY-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: 874.36	Molecular Weight (Monoisotopic): 873.3116	AlogP: 7.55	#Rotatable Bonds: 14
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: 7.12	CX LogD: 7.12
Aromatic Rings: 4	Heavy Atoms: 62	QED Weighted: 0.04	Np Likeness Score: -0.80

ethyl 3-(2-(tert-butylamino)-1-(9-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-(3,4,5-trifluorobenzyl)non-8-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