2-((4-((2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)butyl)amino)-2-oxoethyl 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)acetate

ID: ALA5284825

Chembl Id: CHEMBL5284825

Max Phase: Preclinical

Molecular Formula: C38H36ClN7O8S

Molecular Weight: 786.27

Names and Identifiers

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OCC(=O)NCCCCOc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C38H36ClN7O8S/c1-19-20(2)55-38-31(19)33(22-9-11-23(39)12-10-22)41-25(34-44-43-21(3)45(34)38)17-30(49)54-18-29(48)40-15-4-5-16-53-27-8-6-7-24-32(27)37(52)46(36(24)51)26-13-14-28(47)42-35(26)50/h6-12,25-26H,4-5,13-18H2,1-3H3,(H,40,48)(H,42,47,50)/t25-,26?/m0/s1

Standard InChI Key:  PLVCAPPHMNXCHP-PMCHYTPCSA-N

Alternative Forms

1. Parent:

   

   ALA5284825

   ---

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: 786.27

Molecular Weight (Monoisotopic): 785.2035

AlogP: 4.11

#Rotatable Bonds: 12

Polar Surface Area: 191.25

Molecular Species: NEUTRAL

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 4.21

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 4

Heavy Atoms: 55

QED Weighted: 0.12

Np Likeness Score: -0.93

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