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

ID: ALA5277589

Max Phase: Preclinical

Molecular Formula: C37H35ClN8O7S

Molecular Weight: 771.26

Names and Identifiers

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCCOc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C37H35ClN8O7S/c1-18-19(2)54-37-30(18)32(21-8-10-22(38)11-9-21)41-24(33-44-43-20(3)45(33)37)16-28(48)40-17-29(49)39-14-5-15-53-26-7-4-6-23-31(26)36(52)46(35(23)51)25-12-13-27(47)42-34(25)50/h4,6-11,24-25H,5,12-17H2,1-3H3,(H,39,49)(H,40,48)(H,42,47,50)/t24-,25?/m0/s1

Standard InChI Key:  FZPFOKCSBXRUCY-SKCDSABHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5277589

   ---

Molecule Features

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: 771.26

Molecular Weight (Monoisotopic): 770.2038

AlogP: 3.29

#Rotatable Bonds: 11

Polar Surface Area: 194.05

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.53

CX Basic pKa: 4.31

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.15

Np Likeness Score: -0.95

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]

Source

Source(1):

• Scientific Literature