4-(12-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)dodec-1-yn-1-yl)-7-methoxy-1-(((S)-5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide

ID: ALA4445579

PubChem CID: 155517957

Max Phase: Preclinical

Molecular Formula: C41H45N5O9

Molecular Weight: 751.84

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#CCCCCCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2cc1C(N)=O

Standard InChI: InChI=1S/C41H45N5O9/c1-53-33-22-29-28(21-30(33)37(42)49)25(23-43-39(29)55-24-26-16-18-34(47)44-26)13-10-8-6-4-2-3-5-7-9-11-20-54-32-15-12-14-27-36(32)41(52)46(40(27)51)31-17-19-35(48)45-38(31)50/h12,14-15,21-23,26,31H,2-9,11,16-20,24H2,1H3,(H2,42,49)(H,44,47)(H,45,48,50)/t26-,31?/m0/s1

Standard InChI Key: POTNHTDKTOIKCT-PAMMARIWSA-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: 751.84	Molecular Weight (Monoisotopic): 751.3217	AlogP: 4.34	#Rotatable Bonds: 17
Polar Surface Area: 196.32	Molecular Species: NEUTRAL	HBA: 10	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 14	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.57	CX Basic pKa: 2.45	CX LogP: 4.11	CX LogD: 4.11
Aromatic Rings: 3	Heavy Atoms: 55	QED Weighted: 0.10	Np Likeness Score: -0.18

4-(12-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)dodec-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