5-(4-chlorophenyl)-7-methoxy-5-((tetrahydro-2H-pyran-4-yl)methyl)-5H-imidazo[2,1-a]isoindole

ID: ALA1801358

Chembl Id: CHEMBL1801358

PubChem CID: 46202376

Max Phase: Preclinical

Molecular Formula: C23H23ClN2O2

Molecular Weight: 394.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(CC1CCOCC1)(c1ccc(Cl)cc1)n1ccnc1-2

Standard InChI:  InChI=1S/C23H23ClN2O2/c1-27-19-6-7-20-21(14-19)23(26-11-10-25-22(20)26,15-16-8-12-28-13-9-16)17-2-4-18(24)5-3-17/h2-7,10-11,14,16H,8-9,12-13,15H2,1H3

Standard InChI Key:  XRZGTQYRLUSRHL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1801358

   5-(4-Chlorophenyl)-7-methoxy-5-(oxan-4-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: 394.90

Molecular Weight (Monoisotopic): 394.1448

AlogP: 5.13

#Rotatable Bonds: 4

Polar Surface Area: 36.28

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.69

CX LogP: 4.66

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -0.28

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