(2S,4R)-1-((S)-17-(4-(benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinolin-7-yloxy)-2-tert-butyl-4-oxo-6,9,12,15-tetraoxa-3-azaheptadecane)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4098772

Cas Number: 1801547-16-9

PubChem CID: 91799297

Product Number: P648188, Order Now?

Max Phase: Preclinical

Molecular Formula: C52H65N7O11S3

Molecular Weight: 1060.33

Molecule Type: Small molecule

In stock!

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2cc3nccc(Nc4ccc5scnc5c4)c3cc2S(=O)(=O)C(C)(C)C)C(C)(C)C)cc1

Standard InChI: InChI=1S/C52H65N7O11S3/c1-33-47(72-31-55-33)35-10-8-34(9-11-35)28-54-49(62)42-25-37(60)29-59(42)50(63)48(51(2,3)4)58-46(61)30-69-21-20-67-17-16-66-18-19-68-22-23-70-43-27-40-38(26-45(43)73(64,65)52(5,6)7)39(14-15-53-40)57-36-12-13-44-41(24-36)56-32-71-44/h8-15,24,26-27,31-32,37,42,48,60H,16-23,25,28-30H2,1-7H3,(H,53,57)(H,54,62)(H,58,61)/t37-,42+,48-/m1/s1

Standard InChI Key: RIEGJNXDHULIKM-GPPJZCFZSA-N

Molfile:

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M  END

Associated Targets(Human)

VHL Tchem Von Hippel-Lindau disease tumor suppressor (136 Activities)

Discover Target: VHL

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

RIPK2 Tchem von Hippel-Lindau disease tumor suppressor/Receptor-interacting serine/threonine-protein kinase 2 (10 Activities)

Discover Target: RIPK2

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

RIPK2 Tchem Cereblon/Serine/threonine-protein kinase RIPK2 (3 Activities)

Discover Target: RIPK2

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

RIPK2 Tchem Serine/threonine-protein kinase RIPK2 (1546 Activities)

Discover Target: RIPK2

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: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1060.33	Molecular Weight (Monoisotopic): 1059.3904	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Churcher I.. (2018) Protac-Induced Protein Degradation in Drug Discovery: Breaking the Rules or Just Making New Ones?, 61 (2): [PMID:29144739] [10.1021/acs.jmedchem.7b01272]
2. Xi M, Chen Y, Yang H, Xu H, Du K, Wu C, Xu Y, Deng L, Luo X, Yu L, Wu Y, Gao X, Cai T, Chen B, Shen R, Sun H.. (2019) Small molecule PROTACs in targeted therapy: An emerging strategy to induce protein degradation., 174 [PMID:31035238] [10.1016/j.ejmech.2019.04.036]
3. Edmondson SD, Yang B, Fallan C.. (2019) Proteolysis targeting chimeras (PROTACs) in 'beyond rule-of-five' chemical space: Recent progress and future challenges., 29 (13): [PMID:31047748] [10.1016/j.bmcl.2019.04.030]
4. Miah AH, Smith IED, Rackham M, Mares A, Thawani AR, Nagilla R, Haile PA, Votta BJ, Gordon LJ, Watt G, Denyer J, Fisher DT, Dace P, Giffen P, Goncalves A, Churcher I, Scott-Stevens P, Harling JD.. (2021) Optimization of a Series of RIPK2 PROTACs., 64 (17.0): [PMID:34432979] [10.1021/acs.jmedchem.1c01118]
5. 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-((S)-17-(4-(benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinolin-7-yloxy)-2-tert-butyl-4-oxo-6,9,12,15-tetraoxa-3-azaheptadecane)-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