ID: ALA4760111

Max Phase: Preclinical

Molecular Formula: C35H38N6O8S

Molecular Weight: 702.79

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C35H38N6O8S/c1-36-31(45)28-32(40-33(50-28)21-15-16-37-25(19-21)38-29(43)20-11-12-20)49-18-7-5-3-2-4-6-17-48-24-10-8-9-22-27(24)35(47)41(34(22)46)23-13-14-26(42)39-30(23)44/h8-10,15-16,19-20,23H,2-7,11-14,17-18H2,1H3,(H,36,45)(H,37,38,43)(H,39,42,44)

Standard InChI Key:  WVULVZXPNTVQHS-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: 702.79

Molecular Weight (Monoisotopic): 702.2472

AlogP: 4.11

#Rotatable Bonds: 16

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: 3.74

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.14

Np Likeness Score: -0.95

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