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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)ethoxy)ethoxy)ethyl)amino)-2-oxoethyl)acetamide

ID: ALA5277830

Max Phase: Preclinical

Molecular Formula: C40H41ClN8O9S

Molecular Weight: 845.33

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)NCCOCCOCCOc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2

Standard InChI: InChI=1S/C40H41ClN8O9S/c1-21-22(2)59-40-33(21)35(24-7-9-25(41)10-8-24)44-27(36-47-46-23(3)48(36)40)19-31(51)43-20-32(52)42-13-14-56-15-16-57-17-18-58-29-6-4-5-26-34(29)39(55)49(38(26)54)28-11-12-30(50)45-37(28)53/h4-10,27-28H,11-20H2,1-3H3,(H,42,52)(H,43,51)(H,45,50,53)/t27-,28?/m0/s1

Standard InChI Key: CUBWLCRGUGNORO-MBMZGMDYSA-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: 845.33	Molecular Weight (Monoisotopic): 844.2406	AlogP: 2.94	#Rotatable Bonds: 16
Polar Surface Area: 212.51	Molecular Species: NEUTRAL	HBA: 14	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.55	CX Basic pKa: 4.28	CX LogP: 1.96	CX LogD: 1.96
Aromatic Rings: 4	Heavy Atoms: 59	QED Weighted: 0.11	Np Likeness Score: -1.00

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)ethoxy)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