6-(4-((5,7-dihydroxy-4-oxo-2-phenyl-4H-chromen-8-yloxy)methyl)-1H-1,2,3-triazol-1-yl)-N-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)hexanamide

ID: ALA4749239

PubChem CID: 162652364

Max Phase: Preclinical

Molecular Formula: C37H32N6O10

Molecular Weight: 720.70

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(NC(=O)CCCCCn4cc(COc5c(O)cc(O)c6c(=O)cc(-c7ccccc7)oc56)nn4)c3C2=O)C(=O)N1

Standard InChI: InChI=1S/C37H32N6O10/c44-25-16-27(46)33(34-32(25)26(45)17-28(53-34)20-8-3-1-4-9-20)52-19-21-18-42(41-40-21)15-6-2-5-12-29(47)38-23-11-7-10-22-31(23)37(51)43(36(22)50)24-13-14-30(48)39-35(24)49/h1,3-4,7-11,16-18,24,44,46H,2,5-6,12-15,19H2,(H,38,47)(H,39,48,49)

Standard InChI Key: FZWCKJRHXYMBSF-UHFFFAOYSA-N

Molfile:

 
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M  END

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: 720.70	Molecular Weight (Monoisotopic): 720.2180	AlogP: 3.64	#Rotatable Bonds: 12
Polar Surface Area: 223.26	Molecular Species: NEUTRAL	HBA: 13	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.06	CX Basic pKa: ┄	CX LogP: 3.73	CX LogD: 3.22
Aromatic Rings: 5	Heavy Atoms: 53	QED Weighted: 0.11	Np Likeness Score: -0.31

References

1. Wu T,Qin Z,Tian Y,Wang J,Xu C,Li Z,Bian J. (2020) Recent Developments in the Biology and Medicinal Chemistry of CDK9 Inhibitors: An Update., 63 (22): [PMID:32866383] [10.1021/acs.jmedchem.0c00744]
2. Joshi, Kalpana S KS and 7 more authors. 2007-03 In vitro antitumor properties of a novel cyclin-dependent kinase inhibitor, P276-00. [PMID:17363486]
3. Squires, Matthew S MS and 7 more authors. 2009-02 Biological characterization of AT7519, a small-molecule inhibitor of cyclin-dependent kinases, in human tumor cell lines. [PMID:19174555]
4. Goh, K C KC and 15 more authors. 2012-02 TG02, a novel oral multi-kinase inhibitor of CDKs, JAK2 and FLT3 with potent anti-leukemic properties. [PMID:21860433]
5. Hole, Alison J and 9 more authors. 2013-02-14 Comparative structural and functional studies of 4-(thiazol-5-yl)-2-(phenylamino)pyrimidine-5-carbonitrile CDK9 inhibitors suggest the basis for isotype selectivity. [PMID:23252711]
6. Cirstea, D D and 15 more authors. 2013-12 Small-molecule multi-targeted kinase inhibitor RGB-286638 triggers P53-dependent and -independent anti-multiple myeloma activity through inhibition of transcriptional CDKs. [PMID:23807770]
7. Martin, Mathew P MP, Olesen, Sanne H SH, Georg, Gunda I GI and Schönbrunn, Ernst E. 2013-11-15 Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains. [PMID:24007471]
8. Paiva, Cody C and 8 more authors. 2015 Cyclin-Dependent Kinase Inhibitor P1446A Induces Apoptosis in a JNK/p38 MAPK-Dependent Manner in Chronic Lymphocytic Leukemia B-Cells. [PMID:26606677]
9. Bisi, John E JE, Sorrentino, Jessica A JA, Roberts, Patrick J PJ, Tavares, Francis X FX and Strum, Jay C JC. 2016-05 Preclinical Characterization of G1T28: A Novel CDK4/6 Inhibitor for Reduction of Chemotherapy-Induced Myelosuppression. [PMID:26826116]
10. Sonawane, Yogesh A and 5 more authors. 2016-10-13 Cyclin Dependent Kinase 9 Inhibitors for Cancer Therapy. [PMID:27171036]
11. Klaeger, Susan S and 47 more authors. 2017-12-01 The target landscape of clinical kinase drugs. [PMID:29191878]
12. Patel, Hetal H and 15 more authors. 2018-06 ICEC0942, an Orally Bioavailable Selective Inhibitor of CDK7 for Cancer Treatment. [PMID:29545334]
13. Wang, Yiting Y and 6 more authors. 2018-07-23 Design, synthesis and biological evaluation of pyrimidine derivatives as novel CDK2 inhibitors that induce apoptosis and cell cycle arrest in breast cancer cells. [PMID:29853338]
14. Jarhad, Dnyandev B DB, Mashelkar, Karishma K KK, Kim, Hong-Rae HR, Noh, Minsoo M and Jeong, Lak Shin LS. 2018-11-21 Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase 1A (DYRK1A) Inhibitors as Potential Therapeutics. [PMID:29985601]
15. Ito, Masahiro M and 18 more authors. 2018-09-13 Discovery of 3-Benzyl-1-( trans-4-((5-cyanopyridin-2-yl)amino)cyclohexyl)-1-arylurea Derivatives as Novel and Selective Cyclin-Dependent Kinase 12 (CDK12) Inhibitors. [PMID:30067358]
16. Teng, Yuou and 10 more authors. 2019-12-01 Recent advances in the development of cyclin-dependent kinase 7 inhibitors. [PMID:31514062]
17. Wu, Tizhi and 6 more authors. 2020-11-25 Recent Developments in the Biology and Medicinal Chemistry of CDK9 Inhibitors: An Update. [PMID:32866383]
18. Barlaam, Bernard and 40 more authors. 2020-12-24 Discovery of AZD4573, a Potent and Selective Inhibitor of CDK9 That Enables Short Duration of Target Engagement for the Treatment of Hematological Malignancies. [PMID:33306391]

6-(4-((5,7-dihydroxy-4-oxo-2-phenyl-4H-chromen-8-yloxy)methyl)-1H-1,2,3-triazol-1-yl)-N-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)hexanamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source