4-(3-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)ethoxy)ethoxy)ethoxy)prop-1-yn-1-yl)-7-methoxy-1-(((S)-5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide

ID: ALA4462890

PubChem CID: 155529652

Max Phase: Preclinical

Molecular Formula: C38H39N5O12

Molecular Weight: 757.75

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCOCCOCCOCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2cc1C(N)=O

Standard InChI: InChI=1S/C38H39N5O12/c1-50-30-19-26-25(18-27(30)34(39)46)22(20-40-36(26)55-21-23-7-9-31(44)41-23)4-3-11-51-12-13-52-14-15-53-16-17-54-29-6-2-5-24-33(29)38(49)43(37(24)48)28-8-10-32(45)42-35(28)47/h2,5-6,18-20,23,28H,7-17,21H2,1H3,(H2,39,46)(H,41,44)(H,42,45,47)/t23-,28?/m0/s1

Standard InChI Key: NPHNFTBWNSEKQR-UHFKCPIBSA-N

Molfile:

 
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Associated Targets(Human)

IRAK4 Tchem Protein cereblon/IRAK4 (80 Activities)

Discover Target: IRAK4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IRAK4 Tchem Interleukin-1 receptor-associated kinase 4 (5917 Activities)

Discover Target: IRAK4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IRAK1 Tchem Interleukin-1 receptor-associated kinase 1 (1749 Activities)

Discover Target: IRAK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IRAK4 Tchem VHL/IRAK4 (32 Activities)

Discover Target: IRAK4

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: 757.75	Molecular Weight (Monoisotopic): 757.2595	AlogP: 0.88	#Rotatable Bonds: 17
Polar Surface Area: 224.01	Molecular Species: NEUTRAL	HBA: 13	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.57	CX Basic pKa: 2.44	CX LogP: 0.13	CX LogD: 0.13
Aromatic Rings: 3	Heavy Atoms: 55	QED Weighted: 0.10	Np Likeness Score: -0.35

4-(3-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)ethoxy)ethoxy)ethoxy)prop-1-yn-1-yl)-7-methoxy-1-(((S)-5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source