2-(4-(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)acetyl)piperazin-1-yl)-N-(5-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)pentyl)acetamide

ID: ALA5291494

Chembl Id: CHEMBL5291494

Max Phase: Preclinical

Molecular Formula: C43H46ClN9O7S

Molecular Weight: 868.42

Names and Identifiers

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(CC(=O)NCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C43H46ClN9O7S/c1-24-25(2)61-43-36(24)38(27-10-12-28(44)13-11-27)46-30(39-49-48-26(3)52(39)43)22-35(56)51-19-17-50(18-20-51)23-34(55)45-16-5-4-6-21-60-32-9-7-8-29-37(32)42(59)53(41(29)58)31-14-15-33(54)47-40(31)57/h7-13,30-31H,4-6,14-23H2,1-3H3,(H,45,55)(H,47,54,57)/t30-,31?/m0/s1

Standard InChI Key:  SDWUURRMSCHVOR-FSRLHOSWSA-N

Alternative Forms

1. Parent:

   

   ALA5291494

   ---

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: 868.42

Molecular Weight (Monoisotopic): 867.2929

AlogP: 4.10

#Rotatable Bonds: 13

Polar Surface Area: 188.50

Molecular Species: NEUTRAL

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 5.58

CX LogP: 3.15

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.15

Np Likeness Score: -1.08

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