3-(5-(4-chlorophenyl)-5H-imidazo[2,1-a]isoindol-5-yl)-1-(2-ethylpiperidin-1-yl)propan-1-one

ID: ALA1801331

Chembl Id: CHEMBL1801331

PubChem CID: 56676661

Max Phase: Preclinical

Molecular Formula: C26H28ClN3O

Molecular Weight: 433.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1CCCCN1C(=O)CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21

Standard InChI:  InChI=1S/C26H28ClN3O/c1-2-21-7-5-6-17-29(21)24(31)14-15-26(19-10-12-20(27)13-11-19)23-9-4-3-8-22(23)25-28-16-18-30(25)26/h3-4,8-13,16,18,21H,2,5-7,14-15,17H2,1H3

Standard InChI Key:  ILJUSKJAQXDWAU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1801331

   3-[5-(4-Chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one

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: 433.98

Molecular Weight (Monoisotopic): 433.1921

AlogP: 5.88

#Rotatable Bonds: 5

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.95

CX LogP: 5.46

CX LogD: 5.45

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -0.68

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