5-(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)acetamido)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)ethyl)pentanamide

ID: ALA5283271

Max Phase: Preclinical

Molecular Formula: C39H39ClN8O7S

Molecular Weight: 799.31

Names and Identifiers

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCC(=O)NCCOc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C39H39ClN8O7S/c1-20-21(2)56-39-32(20)34(23-10-12-24(40)13-11-23)43-26(35-46-45-22(3)47(35)39)19-31(51)41-16-5-4-9-29(49)42-17-18-55-28-8-6-7-25-33(28)38(54)48(37(25)53)27-14-15-30(50)44-36(27)52/h6-8,10-13,26-27H,4-5,9,14-19H2,1-3H3,(H,41,51)(H,42,49)(H,44,50,52)/t26-,27?/m0/s1

Standard InChI Key:  WMOZYKOISXQMMY-QBHOUYDASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283271

   ---

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: 799.31

Molecular Weight (Monoisotopic): 798.2351

AlogP: 4.07

#Rotatable Bonds: 13

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: 11.59

CX Basic pKa: 4.35

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.13

Np Likeness Score: -0.85

References

1. Ding M, Shao Y, Sun D, Meng S, Zang Y, Zhou Y, Li J, Lu W, Zhu S..  (2023)  Design, synthesis, and biological evaluation of BRD4 degraders.,  78  [PMID:36563515] [10.1016/j.bmc.2022.117134]

Source

Source(1):

• Scientific Literature