2-((S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(2-((2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)ethoxy)ethyl)amino)-2-oxoethyl)acetamide

ID: ALA5269417

Max Phase: Preclinical

Molecular Formula: C38H37ClN8O8S

Molecular Weight: 801.28

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCOCCOc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2

Standard InChI: InChI=1S/C38H37ClN8O8S/c1-19-20(2)56-38-31(19)33(22-7-9-23(39)10-8-22)42-25(34-45-44-21(3)46(34)38)17-29(49)41-18-30(50)40-13-14-54-15-16-55-27-6-4-5-24-32(27)37(53)47(36(24)52)26-11-12-28(48)43-35(26)51/h4-10,25-26H,11-18H2,1-3H3,(H,40,50)(H,41,49)(H,43,48,51)/t25-,26?/m0/s1

Standard InChI Key: DNEKCGGBCUNUCL-PMCHYTPCSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 801.28	Molecular Weight (Monoisotopic): 800.2144	AlogP: 2.92	#Rotatable Bonds: 13
Polar Surface Area: 203.28	Molecular Species: NEUTRAL	HBA: 13	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.54	CX Basic pKa: 4.28	CX LogP: 2.01	CX LogD: 2.01
Aromatic Rings: 4	Heavy Atoms: 56	QED Weighted: 0.13	Np Likeness Score: -1.05

References

1. Bhela IP, Ranza A, Balestrero FC, Serafini M, Aprile S, Di Martino RMC, Condorelli F, Pirali T.. (2022) A Versatile and Sustainable Multicomponent Platform for the Synthesis of Protein Degraders: Proof-of-Concept Application to BRD4-Degrading PROTACs., 65 (22.0): [PMID:36323630] [10.1021/acs.jmedchem.2c01218]

2-((S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(2-((2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)ethoxy)ethyl)amino)-2-oxoethyl)acetamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source