rac-5-(4-bromophenyl)-5-(pyridin-3-ylmethyl)-5H-imidazo[2,1-a]isoindole

ID: ALA1801269

Chembl Id: CHEMBL1801269

PubChem CID: 46206933

Max Phase: Preclinical

Molecular Formula: C22H16BrN3

Molecular Weight: 402.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Brc1ccc(C2(Cc3cccnc3)c3ccccc3-c3nccn32)cc1

Standard InChI:  InChI=1S/C22H16BrN3/c23-18-9-7-17(8-10-18)22(14-16-4-3-11-24-15-16)20-6-2-1-5-19(20)21-25-12-13-26(21)22/h1-13,15H,14H2

Standard InChI Key:  YUWLXYWIQFMMGU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1801269

   5-(4-Bromophenyl)-5-(pyridin-3-ylmethyl)imidazo[2,1-a]isoindole

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: 402.30

Molecular Weight (Monoisotopic): 401.0528

AlogP: 5.06

#Rotatable Bonds: 3

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.83

CX LogP: 4.99

CX LogD: 4.98

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -0.41

References

1. Trotter BW, Nanda KK, Manley PJ, Uebele VN, Condra CL, Gotter AL, Menzel K, Henault M, Stocco R, Renger JJ, Hartman GD, Bilodeau MT..  (2010)  Tricyclic imidazole antagonists of the Neuropeptide S Receptor.,  20  (15): [PMID:20615693] [10.1016/j.bmcl.2010.04.016]

Source

Source(1):

• Scientific Literature