N-(6,8-Dibromo-2-(thiophen-2-yl)imidazo[1,2-a]-pyridin-3-yl)-4-(2-fluoroethoxy)benzamide

ID: ALA4204626

Chembl Id: CHEMBL4204626

PubChem CID: 145978510

Max Phase: Preclinical

Molecular Formula: C20H14Br2FN3O2S

Molecular Weight: 539.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCF)cc1

Standard InChI:  InChI=1S/C20H14Br2FN3O2S/c21-13-10-15(22)18-24-17(16-2-1-9-29-16)19(26(18)11-13)25-20(27)12-3-5-14(6-4-12)28-8-7-23/h1-6,9-11H,7-8H2,(H,25,27)

Standard InChI Key:  RGZAIYNSOCKILE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4204626

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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: 539.22

Molecular Weight (Monoisotopic): 536.9158

AlogP: 6.19

#Rotatable Bonds: 6

Polar Surface Area: 55.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.41

CX LogP: 5.33

CX LogD: 5.33

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.32

Np Likeness Score: -1.79

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