4-(3,4-Dimethyl-7-oxo-2-(p-tolyl)-2,7-dihydro-6H-pyrazolo-[3,4-d]pyridazin-6-yl)-N-(8-((2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)octyl)butanamide

ID: ALA4644891

PubChem CID: 156019087

Max Phase: Preclinical

Molecular Formula: C40H48N8O6

Molecular Weight: 736.87

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)nc(C)c3c2C)cc1

Standard InChI: InChI=1S/C40H48N8O6/c1-25-16-18-28(19-17-25)48-27(3)34-26(2)43-46(40(54)36(34)44-48)24-12-15-32(49)42-23-10-8-6-5-7-9-22-41-30-14-11-13-29-35(30)39(53)47(37(29)51)31-20-21-33(50)45(4)38(31)52/h11,13-14,16-19,31,41H,5-10,12,15,20-24H2,1-4H3,(H,42,49)

Standard InChI Key: SDXJERQPPNMWCJ-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

PDE6D Tclin Phosphodiesterase 6D (241 Activities)

Discover Target: PDE6D

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

SW480 (6023 Activities)

Explore this target

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

PDE6D Tclin Protein cereblon/Phosphodiesterase 6D (42 Activities)

Discover Target: PDE6D

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: 736.87	Molecular Weight (Monoisotopic): 736.3697	AlogP: 4.60	#Rotatable Bonds: 16
Polar Surface Area: 168.60	Molecular Species: NEUTRAL	HBA: 11	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 14	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.92	CX Basic pKa: 2.21	CX LogP: 4.21	CX LogD: 4.21
Aromatic Rings: 4	Heavy Atoms: 54	QED Weighted: 0.12	Np Likeness Score: -1.20

References

1. Cheng J, Li Y, Wang X, Dong G, Sheng C.. (2020) Discovery of Novel PDEδ Degraders for the Treatment of KRAS Mutant Colorectal Cancer., 63 (14): [PMID:32603594] [10.1021/acs.jmedchem.0c00929]
2. Zimmermann, Gunther G and 8 more authors. 2014-06-26 Structure guided design and kinetic analysis of highly potent benzimidazole inhibitors targeting the PDEδ prenyl binding site. [PMID:24884780]
3. Cheng, Junfei; Li, Yu; Wang, Xu; Dong, Guoqiang and Sheng, Chunquan. 2020-07-23 Discovery of Novel PDEδ Degraders for the Treatment of KRAS Mutant Colorectal Cancer. [PMID:32603594]

4-(3,4-Dimethyl-7-oxo-2-(p-tolyl)-2,7-dihydro-6H-pyrazolo-[3,4-d]pyridazin-6-yl)-N-(8-((2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)octyl)butanamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source