ID: ALA4797405

Max Phase: Preclinical

Molecular Formula: C38H41N9O11S

Molecular Weight: 831.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1

Standard InChI:  InChI=1S/C38H41N9O11S/c1-39-34(51)31-35(43-36(59-31)23-9-10-40-28(19-23)41-32(49)22-5-6-22)57-18-17-56-16-15-55-14-13-54-12-11-46-20-24(44-45-46)21-58-27-4-2-3-25-30(27)38(53)47(37(25)52)26-7-8-29(48)42-33(26)50/h2-4,9-10,19-20,22,26H,5-8,11-18,21H2,1H3,(H,39,51)(H,40,41,49)(H,42,48,50)

Standard InChI Key:  FEICDSOLEYDNQO-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: 831.87

Molecular Weight (Monoisotopic): 831.2646

AlogP: 1.61

#Rotatable Bonds: 21

Polar Surface Area: 244.39

Molecular Species: NEUTRAL

HBA: 17

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.43

CX Basic pKa: 2.20

CX LogP: 1.09

CX LogD: 1.09

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.08

Np Likeness Score: -1.33

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