N-{5-[1-(Benzenesulfonyl)-1H-indol-3-yl]-4-methyl-1H-imidazol-2-yl}acetamide hydrochloride

ID: ALA4583079

Chembl Id: CHEMBL4583079

PubChem CID: 155566189

Max Phase: Preclinical

Molecular Formula: C20H19ClN4O3S

Molecular Weight: 394.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]1.Cl

Standard InChI:  InChI=1S/C20H18N4O3S.ClH/c1-13-19(23-20(21-13)22-14(2)25)17-12-24(18-11-7-6-10-16(17)18)28(26,27)15-8-4-3-5-9-15;/h3-12H,1-2H3,(H2,21,22,23,25);1H

Standard InChI Key:  DXZZGIOQZWVHOX-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

Calculated Properties

Molecular Weight: 394.46

Molecular Weight (Monoisotopic): 394.1100

AlogP: 3.54

#Rotatable Bonds: 4

Polar Surface Area: 96.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.02

CX Basic pKa: 2.90

CX LogP: 2.50

CX LogD: 2.49

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.15

References

1. Hogendorf AS, Hogendorf A, Kurczab R, Kalinowska-Tłuścik J, Popik P, Nikiforuk A, Krawczyk M, Satała G, Lenda T, Knutelska J, Bugno R, Staroń J, Pietruś W, Matłoka M, Dubiel K, Moszczyński-Pętkowski R, Pieczykolan J, Wieczorek M, Pilarski B, Zajdel P, Bojarski AJ..  (2019)  2-Aminoimidazole-based antagonists of the 5-HT₆ receptor - A new concept in aminergic GPCR ligand design.,  179  [PMID:31229883] [10.1016/j.ejmech.2019.06.001]

Source

Source(1):

• Scientific Literature