N-[6-Bromo-2-(thiophen-2-yl)imidazo[1,2-a]pyridin-3-yl]-cyclohexancarboxamide

ID: ALA4208437

Chembl Id: CHEMBL4208437

PubChem CID: 145964458

Max Phase: Preclinical

Molecular Formula: C18H18BrN3OS

Molecular Weight: 404.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1c(-c2cccs2)nc2ccc(Br)cn12)C1CCCCC1

Standard InChI:  InChI=1S/C18H18BrN3OS/c19-13-8-9-15-20-16(14-7-4-10-24-14)17(22(15)11-13)21-18(23)12-5-2-1-3-6-12/h4,7-12H,1-3,5-6H2,(H,21,23)

Standard InChI Key:  ZGCKDVLTMBIQTH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4208437

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 404.33

Molecular Weight (Monoisotopic): 403.0354

AlogP: 5.34

#Rotatable Bonds: 3

Polar Surface Area: 46.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.91

CX Basic pKa: 4.22

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -2.32

References

1. Yakoub K, Jung S, Sattler C, Damerow H, Weber J, Kretzschmann A, Cankaya AS, Piel M, Rösch F, Haugaard AS, Frølund B, Schirmeister T, Lüddens H..  (2018)  Structure-Function Evaluation of Imidazopyridine Derivatives Selective for δ-Subunit-Containing γ-Aminobutyric Acid Type A (GABAA) Receptors.,  61  (5): [PMID:29451785] [10.1021/acs.jmedchem.7b01484]

Source

Source(1):

• Scientific Literature