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

ID: ALA4856639

PubChem CID: 164612414

Max Phase: Preclinical

Molecular Formula: C43H44ClN5O7

Molecular Weight: 778.31

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(Cc1ccccc1)C(=O)CCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI: InChI=1S/C43H44ClN5O7/c1-5-56-42(55)37-36(30-20-19-28(44)23-32(30)45-37)38(40(53)47-43(2,3)4)49(24-26-13-8-6-9-14-26)35(51)18-11-7-10-15-27-16-12-17-29-31(27)25-48(41(29)54)33-21-22-34(50)46-39(33)52/h6,8-9,12-14,16-17,19-20,23,33,38,45H,5,7,11,18,21-22,24-25H2,1-4H3,(H,47,53)(H,46,50,52)

Standard InChI Key: JFQFZSQXJWINQP-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: 778.31	Molecular Weight (Monoisotopic): 777.2929	AlogP: 5.97	#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: 5.35	CX LogD: 5.35
Aromatic Rings: 4	Heavy Atoms: 56	QED Weighted: 0.07	Np Likeness Score: -0.73

Ethyl 3-(1-(N-benzyl-6-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)hex-5-ynamido)-2-(tert-butylamino)-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