N-(3-imidazol-1-ylpropyl)-4-[1-(2-thienylsulfonyl)indol-3-yl]butanamide

ID: ALA5195657

Cas Number: 2785377-42-4

PubChem CID: 44775165

Max Phase: Preclinical

Molecular Formula: C22H24N4O3S2

Molecular Weight: 456.59

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H24N4O3S2/c27-21(24-11-5-13-25-14-12-23-17-25)9-3-6-18-16-26(20-8-2-1-7-19(18)20)31(28,29)22-10-4-15-30-22/h1-2,4,7-8,10,12,14-17H,3,5-6,9,11,13H2,(H,24,27)

Standard InChI Key:  MXMWCTJAZQHXKE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5195657

   N-(3-imidazol-1-ylpropyl)-4-(1-thiophen-2-ylsulfonylindol-3-yl)butanamide

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: 456.59

Molecular Weight (Monoisotopic): 456.1290

AlogP: 3.67

#Rotatable Bonds: 10

Polar Surface Area: 85.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.79

CX LogP: 2.86

CX LogD: 2.79

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -1.76

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