ID: ALA4208971

Max Phase: Preclinical

Molecular Formula: C22H20BrN3O2S

Molecular Weight: 470.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCOc1ccc(C(=O)Nc2c(-c3cccs3)nc3ccc(Br)cn23)cc1

Standard InChI:  InChI=1S/C22H20BrN3O2S/c1-2-3-12-28-17-9-6-15(7-10-17)22(27)25-21-20(18-5-4-13-29-18)24-19-11-8-16(23)14-26(19)21/h4-11,13-14H,2-3,12H2,1H3,(H,25,27)

Standard InChI Key:  PUSUWSQYMQZASP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 470.39

Molecular Weight (Monoisotopic): 469.0460

AlogP: 6.26

#Rotatable Bonds: 7

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: 4.20

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.32

Np Likeness Score: -2.04

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