ethyl 3-(2-(tert-butylamino)-1-(8-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-(3,4,5-trifluorobenzyl)oct-7-ynamido)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylate

ID: ALA4858431

PubChem CID: 164613109

Max Phase: Preclinical

Molecular Formula: C45H45ClF3N5O7

Molecular Weight: 860.33

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

Standard InChI: InChI=1S/C45H45ClF3N5O7/c1-5-61-44(60)39-37(29-17-16-27(46)22-33(29)50-39)40(42(58)52-45(2,3)4)54(23-25-20-31(47)38(49)32(48)21-25)36(56)15-10-8-6-7-9-12-26-13-11-14-28-30(26)24-53(43(28)59)34-18-19-35(55)51-41(34)57/h11,13-14,16-17,20-22,34,40,50H,5-8,10,15,18-19,23-24H2,1-4H3,(H,52,58)(H,51,55,57)

Standard InChI Key: PWKVSHYUQVVESP-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: 860.33	Molecular Weight (Monoisotopic): 859.2960	AlogP: 7.16	#Rotatable Bonds: 13
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: 6.67	CX LogD: 6.67
Aromatic Rings: 4	Heavy Atoms: 61	QED Weighted: 0.04	Np Likeness Score: -0.81

ethyl 3-(2-(tert-butylamino)-1-(8-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-(3,4,5-trifluorobenzyl)oct-7-ynamido)-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