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-(5-(2-(4-(2,6-dioxopiperidin-3-yl)phenoxy)acetamido)pentyl)acetamide

ID: ALA5281214

Chembl Id: CHEMBL5281214

Max Phase: Preclinical

Molecular Formula: C37H40ClN7O5S

Molecular Weight: 730.29

Names and Identifiers

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNC(=O)COc1ccc(C3CCC(=O)NC3=O)cc1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C37H40ClN7O5S/c1-21-22(2)51-37-33(21)34(25-7-11-26(38)12-8-25)41-29(35-44-43-23(3)45(35)37)19-31(47)39-17-5-4-6-18-40-32(48)20-50-27-13-9-24(10-14-27)28-15-16-30(46)42-36(28)49/h7-14,28-29H,4-6,15-20H2,1-3H3,(H,39,47)(H,40,48)(H,42,46,49)/t28?,29-/m0/s1

Standard InChI Key:  VVRONDSUSMJAEI-XIJSCUBXSA-N

Alternative Forms

1. Parent:

   

   ALA5281214

   ---

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: 730.29

Molecular Weight (Monoisotopic): 729.2500

AlogP: 5.19

#Rotatable Bonds: 13

Polar Surface Area: 156.67

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.73

CX Basic pKa: 4.45

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.13

Np Likeness Score: -0.84

References

1. Zhou XL, Zhao F, Xu YT, Guan YY, Yu T, Zhang YZ, Duan YC, Zhao Y..  (2022)  A comprehensive review of BET-targeting PROTACs for cancer therapy.,  73  [PMID:36202064] [10.1016/j.bmc.2022.117033]

2. Li D, Yu D, Li Y, Yang R..  (2022)  A bibliometric analysis of PROTAC from 2001 to 2021.,  244  [PMID:36274273] [10.1016/j.ejmech.2022.114838]

Source

Source(1):

• Scientific Literature