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

ID: ALA4204097

Chembl Id: CHEMBL4204097

PubChem CID: 145976301

Max Phase: Preclinical

Molecular Formula: C22H19Br2N3O2S

Molecular Weight: 549.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOc1ccc(C(=O)Nc2c(-c3cccs3)nc3c(Br)cc(Br)cn23)cc1

Standard InChI:  InChI=1S/C22H19Br2N3O2S/c1-2-3-10-29-16-8-6-14(7-9-16)22(28)26-21-19(18-5-4-11-30-18)25-20-17(24)12-15(23)13-27(20)21/h4-9,11-13H,2-3,10H2,1H3,(H,26,28)

Standard InChI Key:  UEVAWVLUFSBGAY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4204097

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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: 549.29

Molecular Weight (Monoisotopic): 546.9565

AlogP: 7.02

#Rotatable Bonds: 7

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: 6.45

CX LogD: 6.45

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.25

Np Likeness Score: -1.65

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