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

ID: ALA4225289

Chembl Id: CHEMBL4225289

PubChem CID: 145970127

Max Phase: Preclinical

Molecular Formula: C39H37ClN10O7S

Molecular Weight: 825.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCn1cc(COCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C39H37ClN10O7S/c1-20-21(2)58-39-32(20)34(23-7-9-24(40)10-8-23)42-27(35-46-44-22(3)49(35)39)17-31(52)41-13-14-48-18-25(45-47-48)19-56-15-16-57-29-6-4-5-26-33(29)38(55)50(37(26)54)28-11-12-30(51)43-36(28)53/h4-10,18,27-28H,11-17,19H2,1-3H3,(H,41,52)(H,43,51,53)/t27-,28?/m0/s1

Standard InChI Key:  ABDSEHSFEXENQJ-MBMZGMDYSA-N

Alternative Forms

1. Parent:

   

   ALA4225289

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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: 825.31

Molecular Weight (Monoisotopic): 824.2256

AlogP: 3.59

#Rotatable Bonds: 13

Polar Surface Area: 204.89

Molecular Species: NEUTRAL

HBA: 15

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 4.11

CX LogP: 2.97

CX LogD: 2.96

Aromatic Rings: 5

Heavy Atoms: 58

QED Weighted: 0.13

Np Likeness Score: -1.21

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