ID: ALA5208860

Max Phase: Preclinical

Molecular Formula: C23H24N4O2S

Molecular Weight: 420.54

Representations

Canonical SMILES:  O=C(CCCc1cn(C(=O)c2cccs2)c2ccccc12)NCCCn1ccnc1

Standard InChI:  InChI=1S/C23H24N4O2S/c28-22(25-11-5-13-26-14-12-24-17-26)10-3-6-18-16-27(20-8-2-1-7-19(18)20)23(29)21-9-4-15-30-21/h1-2,4,7-9,12,14-17H,3,5-6,10-11,13H2,(H,25,28)

Standard InChI Key:  YRGSCPWKARMEOF-UHFFFAOYSA-N

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

Properties

Molecular Weight: 420.54

Molecular Weight (Monoisotopic): 420.1620

AlogP: 4.12

#Rotatable Bonds: 9

Polar Surface Area: 68.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.79

CX LogP: 3.07

CX LogD: 3.00

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.64

References

1. Kraupner N, Dinh CP, Wen X, Landry V, Herledan A, Leroux F, Bosc D, Charton J, Maillard C, Warenghem S, Duplan I, Piveteau C, Hennuyer N, Staels B, Deprez B, Deprez-Poulain R..  (2022)  Identification of indole-based activators of insulin degrading enzyme.,  228  [PMID:34815130] [10.1016/j.ejmech.2021.113982]

Source

Source(1):

• Scientific Literature