ethyl 3-(1-(N-benzyl-7-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)hept-6-ynamido)-2-(tert-butylamino)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylate

ID: ALA4868515

PubChem CID: 164620623

Max Phase: Preclinical

Molecular Formula: C44H46ClN5O7

Molecular Weight: 792.33

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

Standard InChI: InChI=1S/C44H46ClN5O7/c1-5-57-43(56)38-37(31-21-20-29(45)24-33(31)46-38)39(41(54)48-44(2,3)4)50(25-27-14-9-8-10-15-27)36(52)19-12-7-6-11-16-28-17-13-18-30-32(28)26-49(42(30)55)34-22-23-35(51)47-40(34)53/h8-10,13-15,17-18,20-21,24,34,39,46H,5-7,12,19,22-23,25-26H2,1-4H3,(H,48,54)(H,47,51,53)

Standard InChI Key: HZTDAEDJGYAXMR-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

CRBN Tclin Cereblon/GSPT1 (159 Activities)

Discover Target: CRBN

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: 792.33	Molecular Weight (Monoisotopic): 791.3086	AlogP: 6.36	#Rotatable Bonds: 12
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: 5.80	CX LogD: 5.80
Aromatic Rings: 4	Heavy Atoms: 57	QED Weighted: 0.07	Np Likeness Score: -0.70

ethyl 3-(1-(N-benzyl-7-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)hept-6-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

Biocomponents

Calculated Properties

References

Source