9H-Xanthene-9-carboxylic acid (1-cyclooctylmethyl-piperidin-4-yl)-amide

ID: ALA33074

Chembl Id: CHEMBL33074

PubChem CID: 10765199

Max Phase: Preclinical

Molecular Formula: C28H36N2O2

Molecular Weight: 432.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC1CCN(CC2CCCCCCC2)CC1)C1c2ccccc2Oc2ccccc21

Standard InChI:  InChI=1S/C28H36N2O2/c31-28(27-23-12-6-8-14-25(23)32-26-15-9-7-13-24(26)27)29-22-16-18-30(19-17-22)20-21-10-4-2-1-3-5-11-21/h6-9,12-15,21-22,27H,1-5,10-11,16-20H2,(H,29,31)

Standard InChI Key:  OCSQKSSLYYSHOM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA33074

   N-[1-(cyclooctylmethyl)piperidin-4-yl]xanthene-9-carboxamide

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: 432.61

Molecular Weight (Monoisotopic): 432.2777

AlogP: 5.87

#Rotatable Bonds: 4

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.73

CX LogP: 5.26

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: -0.76

References

1. Naya A, Sagara Y, Ohwaki K, Saeki T, Ichikawa D, Iwasawa Y, Noguchi K, Ohtake N..  (2001)  Design, synthesis, and discovery of a novel CCR1 antagonist.,  44  (9): [PMID:11311066] [10.1021/jm0004244]

2. Maia M, Resende DISP, Durães F, Pinto MMM, Sousa E..  (2021)  Xanthenes in Medicinal Chemistry - Synthetic strategies and biological activities.,  210  [PMID:33310284] [10.1016/j.ejmech.2020.113085]

Source

Source(1):

• Scientific Literature