4-((1'-((1-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethyl)-1H-1,2,3-triazol-4-yl)methyl)-2'-oxo-[2,3'-biindolinylidene]-3-ylidene)amino)oxy)-N-hydroxybutanamide

ID: ALA5220932

Chembl Id: CHEMBL5220932

PubChem CID: 168299113

Max Phase: Preclinical

Molecular Formula: C40H38N10O9

Molecular Weight: 802.80

Names and Identifiers

Canonical SMILES:  O=C(CCCO/N=C1C(=C2/C(=O)N(Cc3cn(CCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)c3ccccc32)/Nc2ccccc2/1)NO

Standard InChI:  InChI=1S/C40H38N10O9/c51-31-15-14-30(37(53)43-31)50-38(54)26-9-5-11-28(33(26)40(50)56)41-16-19-58-20-17-48-21-23(44-47-48)22-49-29-12-4-2-8-25(29)34(39(49)55)36-35(24-7-1-3-10-27(24)42-36)46-59-18-6-13-32(52)45-57/h1-5,7-12,21,30,41-42,57H,6,13-20,22H2,(H,45,52)(H,43,51,53)/b36-34-,46-35+

Standard InChI Key:  DLBCMVGHLAVPJQ-ZQEKUULESA-N

Alternative Forms

1. Parent:

   

   ALA5220932

   ---

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: 802.80

Molecular Weight (Monoisotopic): 802.2823

AlogP: 2.20

#Rotatable Bonds: 15

Polar Surface Area: 238.78

Molecular Species: NEUTRAL

HBA: 15

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.90

CX Basic pKa: 3.89

CX LogP: 1.00

CX LogD: 0.99

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.04

Np Likeness Score: -0.87

References

1. Li J, Cai Z, Li XW, Zhuang C..  (2022)  Natural Product-Inspired Targeted Protein Degraders: Advances and Perspectives.,  65  (20.0): [PMID:36205223] [10.1021/acs.jmedchem.2c01223]

Source

Source(1):

• Scientific Literature