N-(3-((2-(2-((2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethyl)amino)propoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamide

ID: ALA4467380

PubChem CID: 155532623

Max Phase: Preclinical

Molecular Formula: C33H32F3IN6O7

Molecular Weight: 808.55

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)c3C2=O)C(=O)N1

Standard InChI: InChI=1S/C33H32F3IN6O7/c34-21-7-6-20(29(28(21)36)40-23-8-5-18(37)17-22(23)35)30(45)42-50-14-2-11-38-12-15-49-16-13-39-24-4-1-3-19-27(24)33(48)43(32(19)47)25-9-10-26(44)41-31(25)46/h1,3-8,17,25,38-40H,2,9-16H2,(H,42,45)(H,41,44,46)

Standard InChI Key: AOVQNYCJVUDYLP-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

MAP2K1 Tclin Protein cereblon/MAP2K1 (15 Activities)

Discover Target: MAP2K1

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

MAP2K2 Tclin Protein cereblon/MAP2K2 (15 Activities)

Discover Target: MAP2K2

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

HT-29 (80576 Activities)

Explore this target

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: 808.55	Molecular Weight (Monoisotopic): 808.1329	AlogP: 3.62	#Rotatable Bonds: 16
Polar Surface Area: 167.20	Molecular Species: BASE	HBA: 10	HBD: 5
#RO5 Violations: 1	HBA (Lipinski): 13	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.45	CX Basic pKa: 9.40	CX LogP: 4.91	CX LogD: 2.93
Aromatic Rings: 3	Heavy Atoms: 50	QED Weighted: 0.06	Np Likeness Score: -1.11

References

1. Wei J, Hu J, Wang L, Xie L, Jin MS, Chen X, Liu J, Jin J.. (2019) Discovery of a First-in-Class Mitogen-Activated Protein Kinase Kinase 1/2 Degrader., 62 (23): [PMID:31730343] [10.1021/acs.jmedchem.9b01528]
2. Hu J,Wei J,Yim H,Wang L,Xie L,Jin MS,Kabir M,Qin L,Chen X,Liu J,Jin J. (2020) Potent and Selective Mitogen-Activated Protein Kinase Kinase 1/2 (MEK1/2) Heterobifunctional Small-molecule Degraders., 63 (24.0): [PMID:33284613] [10.1021/acs.jmedchem.0c01609]

N-(3-((2-(2-((2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethyl)amino)propoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source