N-(6,8-Dibromo-2-(thiophen2-yl)imidazo[1,2-a]pyridin-3-yl)-4-fluorobenzamide

ID: ALA4216298

Chembl Id: CHEMBL4216298

PubChem CID: 145973960

Max Phase: Preclinical

Molecular Formula: C18H10Br2FN3OS

Molecular Weight: 495.17

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H10Br2FN3OS/c19-11-8-13(20)16-22-15(14-2-1-7-26-14)17(24(16)9-11)23-18(25)10-3-5-12(21)6-4-10/h1-9H,(H,23,25)

Standard InChI Key:  IRXNDWVQEQWQIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4216298

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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: 495.17

Molecular Weight (Monoisotopic): 492.8895

AlogP: 5.98

#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: 13.97

CX Basic pKa: 3.41

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: -2.05

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