14-(4-(benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinolin-7-yloxy)-N-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-3,6,9,12-tetraoxatetradecan-1-amide

ID: ALA4878289

Cas Number: 2089205-64-9

PubChem CID: 126696039

Product Number: P649306, Order Now?

Max Phase: Preclinical

Molecular Formula: C43H48N6O11S2

Molecular Weight: 889.02

Molecule Type: Unknown

In stock!

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1OCCOCCOCCOCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI: InChI=1S/C43H48N6O11S2/c1-43(2,3)62(54,55)38-22-29-32(46-27-7-9-37-34(21-27)45-26-61-37)11-12-44-33(29)23-36(38)60-20-19-58-16-15-56-13-14-57-17-18-59-25-40(51)47-31-6-4-5-28-30(31)24-49(42(28)53)35-8-10-39(50)48-41(35)52/h4-7,9,11-12,21-23,26,35H,8,10,13-20,24-25H2,1-3H3,(H,44,46)(H,47,51)(H,48,50,52)

Standard InChI Key: BRZGXSNAXRPPFI-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: 889.02	Molecular Weight (Monoisotopic): 888.2822	AlogP: 5.01	#Rotatable Bonds: 20
Polar Surface Area: 213.68	Molecular Species: NEUTRAL	HBA: 15	HBD: 3
#RO5 Violations: 3	HBA (Lipinski): 17	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.54	CX Basic pKa: 7.19	CX LogP: 2.78	CX LogD: 2.58
Aromatic Rings: 5	Heavy Atoms: 62	QED Weighted: 0.07	Np Likeness Score: -0.88

References

1. 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]

14-(4-(benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinolin-7-yloxy)-N-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-3,6,9,12-tetraoxatetradecan-1-amide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source