4-(Benzyloxy)-N-(2-(thiophen-2-yl)imidazo[1,2-a]pyridin-3-yl)-benzamide

ID: ALA4213220

Chembl Id: CHEMBL4213220

PubChem CID: 145966515

Max Phase: Preclinical

Molecular Formula: C25H19N3O2S

Molecular Weight: 425.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1c(-c2cccs2)nc2ccccn12)c1ccc(OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C25H19N3O2S/c29-25(19-11-13-20(14-12-19)30-17-18-7-2-1-3-8-18)27-24-23(21-9-6-16-31-21)26-22-10-4-5-15-28(22)24/h1-16H,17H2,(H,27,29)

Standard InChI Key:  SJJJFQDGTDNYDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4213220

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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: 425.51

Molecular Weight (Monoisotopic): 425.1198

AlogP: 5.89

#Rotatable Bonds: 6

Polar Surface Area: 55.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.26

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -1.97

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