1-{3-[1-(Benzenesulfonyl)-1H-indol-3-yl]-2-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrimidin-8-yl}ethan-1-one

ID: ALA4524906

PubChem CID: 155538716

Max Phase: Preclinical

Molecular Formula: C23H22N4O3S

Molecular Weight: 434.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCCn2c1nc(C)c2-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12

Standard InChI:  InChI=1S/C23H22N4O3S/c1-16-22(26-14-8-13-25(17(2)28)23(26)24-16)20-15-27(21-12-7-6-11-19(20)21)31(29,30)18-9-4-3-5-10-18/h3-7,9-12,15H,8,13-14H2,1-2H3

Standard InChI Key:  QHDSLCOANJPNLJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 29 31  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4524906

   ---

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: 434.52

Molecular Weight (Monoisotopic): 434.1413

AlogP: 3.81

#Rotatable Bonds: 3

Polar Surface Area: 77.20

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.63

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.23

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