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

ID: ALA4860798

PubChem CID: 164614746

Max Phase: Preclinical

Molecular Formula: C48H43ClF3N5O8

Molecular Weight: 910.35

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)c1cccc(OCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1

Standard InChI: InChI=1S/C48H43ClF3N5O8/c1-5-64-47(63)41-39(32-16-15-29(49)23-36(32)53-41)42(44(60)55-48(2,3)4)57(24-26-20-34(50)40(52)35(51)21-26)45(61)28-12-8-13-30(22-28)65-19-7-6-10-27-11-9-14-31-33(27)25-56(46(31)62)37-17-18-38(58)54-43(37)59/h8-9,11-16,20-23,37,42,53H,5,7,17-19,24-25H2,1-4H3,(H,55,60)(H,54,58,59)

Standard InChI Key: NSMSSZOAFXIXEE-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

CRBN Tclin Cereblon/GSPT1 (159 Activities)

Discover Target: CRBN

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: 910.35	Molecular Weight (Monoisotopic): 909.2752	AlogP: 7.30	#Rotatable Bonds: 12
Polar Surface Area: 167.21	Molecular Species: NEUTRAL	HBA: 8	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.31	CX Basic pKa: ┄	CX LogP: 6.77	CX LogD: 6.77
Aromatic Rings: 5	Heavy Atoms: 65	QED Weighted: 0.04	Np Likeness Score: -1.01

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

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source