(2S,4R)-1-((2S)-2-(5-(3-(5-(5-((5-fluoro-2,3-dihydrobenzofuran-4-yl)methylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)-6-methylpyridin-2-yl)propanamido)pentanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4779022

PubChem CID: 145925664

Product Number: A607837, Order Now?

Max Phase: Preclinical

Molecular Formula: C50H58FN11O6S

Molecular Weight: 960.15

Molecule Type: Unknown

In stock!

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1nc(CCC(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12

Standard InChI: InChI=1S/C50H58FN11O6S/c1-29-35(38-25-55-49(62-27-57-60-46(38)62)54-24-37-36-19-21-68-41(36)17-16-39(37)51)15-13-33(58-29)14-18-42(64)52-20-7-6-8-43(65)59-45(50(3,4)5)48(67)61-26-34(63)22-40(61)47(66)53-23-31-9-11-32(12-10-31)44-30(2)56-28-69-44/h9-13,15-17,25,27-28,34,40,45,63H,6-8,14,18-24,26H2,1-5H3,(H,52,64)(H,53,66)(H,54,55)(H,59,65)/t34-,40+,45-/m1/s1

Standard InChI Key: CQSOTYMFUWTIIR-HUSBZTEESA-N

Molfile:

 
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M  END

Associated Targets(Human)

EED Tchem Polycomb protein EED (645 Activities)

Discover Target: EED

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

KARPAS-422 (454 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: 960.15	Molecular Weight (Monoisotopic): 959.4276	AlogP: 5.64	#Rotatable Bonds: 18
Polar Surface Area: 217.96	Molecular Species: NEUTRAL	HBA: 14	HBD: 5
#RO5 Violations: 3	HBA (Lipinski): 17	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.56	CX Basic pKa: 4.71	CX LogP: 1.78	CX LogD: 1.78
Aromatic Rings: 6	Heavy Atoms: 69	QED Weighted: 0.07	Np Likeness Score: -0.74

References

1. Martin MC,Zeng G,Yu J,Schiltz GE. (2020) Small Molecule Approaches for Targeting the Polycomb Repressive Complex 2 (PRC2) in Cancer., 63 (24.0): [PMID:33283516] [10.1021/acs.jmedchem.0c01344]
2. Zhao Y, Guan YY, Zhao F, Yu T, Zhang SJ, Zhang YZ, Duan YC, Zhou XL.. (2022) Recent strategies targeting Embryonic Ectoderm Development (EED) for cancer therapy: Allosteric inhibitors, PPI inhibitors, and PROTACs., 231 [PMID:35093670] [10.1016/j.ejmech.2022.114144]
3. Wang C, Zhang Y, Wang J, Xing D.. (2022) VHL-based PROTACs as potential therapeutic agents: Recent progress and perspectives., 227 [PMID:34656901] [10.1016/j.ejmech.2021.113906]

(2S,4R)-1-((2S)-2-(5-(3-(5-(5-((5-fluoro-2,3-dihydrobenzofuran-4-yl)methylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)-6-methylpyridin-2-yl)propanamido)pentanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source