2-((6S)-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-(1-((1-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethoxy)methyl)-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yloxy)acetamido)ethoxy)ethoxy)ethyl)acetamide

ID: ALA4789750

PubChem CID: 162669054

Max Phase: Preclinical

Molecular Formula: C50H50ClN9O14S

Molecular Weight: 1068.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)N(COC(C)c4cc5c(cc4[N+](=O)[O-])OCO5)C1=O)C3=O)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C50H50ClN9O14S/c1-26-28(3)75-50-43(26)45(30-8-10-31(51)11-9-30)54-34(46-56-55-29(4)58(46)50)21-40(61)52-14-16-69-18-19-70-17-15-53-41(62)23-71-37-7-5-6-32-44(37)49(66)59(47(32)64)35-12-13-42(63)57(48(35)65)24-72-27(2)33-20-38-39(74-25-73-38)22-36(33)60(67)68/h5-11,20,22,27,34-35H,12-19,21,23-25H2,1-4H3,(H,52,61)(H,53,62)/t27?,34-,35?/m0/s1

Standard InChI Key:  XYVHKBQWNAVIQL-NMQWGECKSA-N

Molfile:  

 
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M  CHG  2  32   1  34  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4789750

   ---

Molecule Features

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: 1068.52

Molecular Weight (Monoisotopic): 1067.2886

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. Kounde CS,Tate EW.  (2020)  Photoactive Bifunctional Degraders: Precision Tools To Regulate Protein Stability.,  63  (24.0): [PMID:33226810] [10.1021/acs.jmedchem.0c01542]

Source

Source(1):

• Scientific Literature