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

ID: ALA4213793

Chembl Id: CHEMBL4213793

PubChem CID: 145965603

Max Phase: Preclinical

Molecular Formula: C22H18Br2FN3O2S

Molecular Weight: 567.28

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H18Br2FN3O2S/c23-15-12-17(24)20-26-19(18-4-3-11-31-18)21(28(20)13-15)27-22(29)14-5-7-16(8-6-14)30-10-2-1-9-25/h3-8,11-13H,1-2,9-10H2,(H,27,29)

Standard InChI Key:  IMXMASNCRRZFJZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4213793

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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: 567.28

Molecular Weight (Monoisotopic): 564.9471

AlogP: 6.97

#Rotatable Bonds: 8

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: 5.91

CX LogD: 5.91

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.23

Np Likeness Score: -1.71

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