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

ID: ALA4856396

PubChem CID: 164612398

Max Phase: Preclinical

Molecular Formula: C42H41Cl2N5O7

Molecular Weight: 798.72

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(Cc1ccc(Cl)cc1)C(=O)CCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI: InChI=1S/C42H41Cl2N5O7/c1-5-56-41(55)36-35(29-18-17-27(44)21-31(29)45-36)37(39(53)47-42(2,3)4)49(22-24-13-15-26(43)16-14-24)34(51)12-7-6-9-25-10-8-11-28-30(25)23-48(40(28)54)32-19-20-33(50)46-38(32)52/h8,10-11,13-18,21,32,37,45H,5,7,12,19-20,22-23H2,1-4H3,(H,47,53)(H,46,50,52)

Standard InChI Key: QAKKCPDYLWZXON-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: 798.72	Molecular Weight (Monoisotopic): 797.2383	AlogP: 6.23	#Rotatable Bonds: 10
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: 5.51	CX LogD: 5.51
Aromatic Rings: 4	Heavy Atoms: 56	QED Weighted: 0.10	Np Likeness Score: -0.76

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