4-[[9-chloro-7-(2-fluoro-6-methoxy-phenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[2-[[2-[2-(2,6-dioxo-3-piperidyl)-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2-methoxy-benzamide

ID: ALA5278315

Chembl Id: CHEMBL5278315

Max Phase: Preclinical

Molecular Formula: C48H44ClFN8O11

Molecular Weight: 963.38

Names and Identifiers

Canonical SMILES:  COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)NCCOCCOCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C48H44ClFN8O11/c1-65-35-7-4-6-33(50)41(35)43-32-21-27(49)9-11-29(32)42-26(23-53-43)24-54-48(57-42)55-28-10-12-30(37(22-28)66-2)44(61)52-16-18-68-20-19-67-17-15-51-39(60)25-69-36-8-3-5-31-40(36)47(64)58(46(31)63)34-13-14-38(59)56-45(34)62/h3-12,21-22,24,34H,13-20,23,25H2,1-2H3,(H,51,60)(H,52,61)(H,54,55,57)(H,56,59,62)

Standard InChI Key:  GYKNPXCQINZRLL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278315

   ---

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: 963.38

Molecular Weight (Monoisotopic): 962.2802

AlogP: 4.41

#Rotatable Bonds: 19

Polar Surface Area: 238.07

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.48

CX Basic pKa: 3.06

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 5

Heavy Atoms: 69

QED Weighted: 0.07

Np Likeness Score: -0.91

References

1. Sun D, Zhang J, Dong G, He S, Sheng C..  (2022)  Blocking Non-enzymatic Functions by PROTAC-Mediated Targeted Protein Degradation.,  65  (21.0): [PMID:36306471] [10.1021/acs.jmedchem.2c01159]

Source

Source(1):

• Scientific Literature