8-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yloxy)-N-(4-((8-isopropyl-2-(1-methylpiperidin-4-yloxy)pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)methyl)phenyl)octanamide

ID: ALA4852223

PubChem CID: 153403664

Max Phase: Preclinical

Molecular Formula: C42H51N9O7

Molecular Weight: 793.93

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12

Standard InChI: InChI=1S/C42H51N9O7/c1-26(2)31-25-44-51-37(31)47-42(58-29-19-21-49(3)22-20-29)48-41(51)43-24-27-13-15-28(16-14-27)45-34(52)12-7-5-4-6-8-23-57-33-11-9-10-30-36(33)40(56)50(39(30)55)32-17-18-35(53)46-38(32)54/h9-11,13-16,25-26,29,32H,4-8,12,17-24H2,1-3H3,(H,45,52)(H,43,47,48)(H,46,53,54)

Standard InChI Key: GQONWBUJOKLBAV-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

MDA-MB-468 (9477 Activities)

Explore this target

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

BT-549 (31254 Activities)

Explore this target

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

MDA-MB-231 (73002 Activities)

Explore this target

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

CDK9 Tchem Protein cereblon/CDK9 (113 Activities)

Discover Target: CDK9

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

CDK1 Tchem Protein cereblon/Cyclin-dependent kinase 1 (7 Activities)

Discover Target: CDK1

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

CDK2 Tchem Protein cereblon/Cyclin-dependent kinase 2 (25 Activities)

Discover Target: CDK2

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

CDK4 Tclin Protein cereblon/Cyclin-dependent kinase 4 (68 Activities)

Discover Target: CDK4

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

CDK5 Tchem Protein cereblon/Cyclin-dependent-like kinase 5 (8 Activities)

Discover Target: CDK5

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

CDK6 Tclin Protein cereblon/Cyclin-dependent kinase 6 (113 Activities)

Discover Target: CDK6

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

CDK7 Tchem Protein cereblon/Cyclin-dependent kinase 7 (8 Activities)

Discover Target: CDK7

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

Tumour (13 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: 793.93	Molecular Weight (Monoisotopic): 793.3911	AlogP: 5.09	#Rotatable Bonds: 17
Polar Surface Area: 189.46	Molecular Species: NEUTRAL	HBA: 13	HBD: 3
#RO5 Violations: 3	HBA (Lipinski): 16	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.59	CX Basic pKa: 8.22	CX LogP: 4.74	CX LogD: 3.86
Aromatic Rings: 4	Heavy Atoms: 58	QED Weighted: 0.10	Np Likeness Score: -0.78

References

1. Wei D, Wang H, Zeng Q, Wang W, Hao B, Feng X, Wang P, Song N, Kan W, Huang G, Zhou X, Tan M, Zhou Y, Huang R, Li J, Chen XH.. (2021) Discovery of Potent and Selective CDK9 Degraders for Targeting Transcription Regulation in Triple-Negative Breast Cancer., 64 (19.0): [PMID:34538051] [10.1021/acs.jmedchem.1c01350]

8-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yloxy)-N-(4-((8-isopropyl-2-(1-methylpiperidin-4-yloxy)pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)methyl)phenyl)octanamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source