ID: ALA4757470

Max Phase: Preclinical

Molecular Formula: C32H28N6O8S

Molecular Weight: 656.68

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C32H28N6O8S/c1-33-28(42)25-29(37-30(47-25)19-10-11-34-23(16-19)35-26(40)18-5-6-18)46-14-13-45-12-2-3-17-4-7-20-21(15-17)32(44)38(31(20)43)22-8-9-24(39)36-27(22)41/h4,7,10-11,15-16,18,22H,5-6,8-9,12-14H2,1H3,(H,33,42)(H,34,35,40)(H,36,39,41)

Standard InChI Key:  ZTXXJDLWWAKLLK-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: 656.68

Molecular Weight (Monoisotopic): 656.1689

AlogP: 1.76

#Rotatable Bonds: 10

Polar Surface Area: 185.99

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.43

CX Basic pKa: 3.20

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.16

Np Likeness Score: -1.16

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