N-(3-imidazol-1-ylpropyl)-4-[1-(1-methylimidazol-4-yl)sulfonylindol-3-yl]butanamide

ID: ALA5204153

PubChem CID: 168293973

Max Phase: Preclinical

Molecular Formula: C22H26N6O3S

Molecular Weight: 454.56

Names and Identifiers

Canonical SMILES:  Cn1cnc(S(=O)(=O)n2cc(CCCC(=O)NCCCn3ccnc3)c3ccccc32)c1

Standard InChI:  InChI=1S/C22H26N6O3S/c1-26-15-22(25-17-26)32(30,31)28-14-18(19-7-2-3-8-20(19)28)6-4-9-21(29)24-10-5-12-27-13-11-23-16-27/h2-3,7-8,11,13-17H,4-6,9-10,12H2,1H3,(H,24,29)

Standard InChI Key:  LVKPLVQBVORUOW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5204153

   ---

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

Calculated Properties

Molecular Weight: 454.56

Molecular Weight (Monoisotopic): 454.1787

AlogP: 2.34

#Rotatable Bonds: 10

Polar Surface Area: 103.81

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.79

CX LogP: 1.61

CX LogD: 1.54

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.31

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