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-(4-((2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)ethoxy)ethoxy)ethoxy)-methyl)-1H-1,2,3-triazol-1-yl)ethyl)acetamide

ID: ALA4226589

Chembl Id: CHEMBL4226589

PubChem CID: 145969038

Max Phase: Preclinical

Molecular Formula: C43H45ClN10O9S

Molecular Weight: 913.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCn1cc(COCCOCCOCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C43H45ClN10O9S/c1-24-25(2)64-43-36(24)38(27-7-9-28(44)10-8-27)46-31(39-50-48-26(3)53(39)43)21-35(56)45-13-14-52-22-29(49-51-52)23-62-18-17-60-15-16-61-19-20-63-33-6-4-5-30-37(33)42(59)54(41(30)58)32-11-12-34(55)47-40(32)57/h4-10,22,31-32H,11-21,23H2,1-3H3,(H,45,56)(H,47,55,57)/t31-,32?/m0/s1

Standard InChI Key:  SVZFVYLDQTZFKW-CYZZXXEPSA-N

Alternative Forms

1. Parent:

   

   ALA4226589

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Molecule Features

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: 913.41

Molecular Weight (Monoisotopic): 912.2780

AlogP: 3.63

#Rotatable Bonds: 19

Polar Surface Area: 223.35

Molecular Species: NEUTRAL

HBA: 17

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 4.11

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 5

Heavy Atoms: 64

QED Weighted: 0.09

Np Likeness Score: -1.11

References

1. Wurz RP, Dellamaggiore K, Dou H, Javier N, Lo MC, McCarter JD, Mohl D, Sastri C, Lipford JR, Cee VJ..  (2018)  A "Click Chemistry Platform" for the Rapid Synthesis of Bispecific Molecules for Inducing Protein Degradation.,  61  (2): [PMID:28378579] [10.1021/acs.jmedchem.6b01781]

Source

Source(1):

• Scientific Literature