ID: ALA4782211

Max Phase: Preclinical

Molecular Formula: C33H34N6O10S

Molecular Weight: 706.73

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C33H34N6O10S/c1-34-29(43)26-30(38-31(50-26)19-9-10-35-23(17-19)36-27(41)18-5-6-18)49-16-14-47-12-11-46-13-15-48-22-4-2-3-20-25(22)33(45)39(32(20)44)21-7-8-24(40)37-28(21)42/h2-4,9-10,17-18,21H,5-8,11-16H2,1H3,(H,34,43)(H,35,36,41)(H,37,40,42)

Standard InChI Key:  CZIVCKWVZBDRAE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 706.73

Molecular Weight (Monoisotopic): 706.2057

AlogP: 1.81

#Rotatable Bonds: 16

Polar Surface Area: 204.45

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.43

CX Basic pKa: 3.20

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.14

Np Likeness Score: -1.07

References

1. Jiang X,Zhou J,Wang Y,Liu X,Xu K,Xu J,Feng F,Sun H.  (2021)  PROTACs suppression of GSK-3β, a crucial kinase in neurodegenerative diseases.,  210  [PMID:33097303] [10.1016/j.ejmech.2020.112949]

Source

Source(1):

• Scientific Literature