ID: ALA5193447

Max Phase: Preclinical

Molecular Formula: C25H28N4O3S

Molecular Weight: 464.59

Representations

Canonical SMILES:  CN(CCCn1ccnc1)C(=O)CCCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12

Standard InChI:  InChI=1S/C25H28N4O3S/c1-27(16-8-17-28-18-15-26-20-28)25(30)14-7-9-21-19-29(24-13-6-5-12-23(21)24)33(31,32)22-10-3-2-4-11-22/h2-6,10-13,15,18-20H,7-9,14,16-17H2,1H3

Standard InChI Key:  LNVFEGASNCFGKB-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: 464.59

Molecular Weight (Monoisotopic): 464.1882

AlogP: 3.95

#Rotatable Bonds: 10

Polar Surface Area: 77.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.79

CX LogP: 3.14

CX LogD: 3.07

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.52

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