2-(1-(3-(3-benzoylphenoxy)-2-hydroxypropyl)piperidin-4-yl)isoindolin-1-one

ID: ALA3634332

Chembl Id: CHEMBL3634332

PubChem CID: 122196019

Max Phase: Preclinical

Molecular Formula: C29H30N2O4

Molecular Weight: 470.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)c1cccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)c1

Standard InChI:  InChI=1S/C29H30N2O4/c32-25(20-35-26-11-6-10-22(17-26)28(33)21-7-2-1-3-8-21)19-30-15-13-24(14-16-30)31-18-23-9-4-5-12-27(23)29(31)34/h1-12,17,24-25,32H,13-16,18-20H2

Standard InChI Key:  MFAWWJPOJNZHOM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3634332

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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: 470.57

Molecular Weight (Monoisotopic): 470.2206

AlogP: 3.78

#Rotatable Bonds: 8

Polar Surface Area: 70.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.82

CX Basic pKa: 7.37

CX LogP: 3.52

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -0.79

References

1. Suzuki S, Kuroda T, Kimoto H, Domon Y, Kubota K, Kitano Y, Yokoyama T, Shimizugawa A, Sugita R, Koishi R, Asano D, Tamaki K, Shinozuka T, Kobayashi H..  (2015)  Discovery of (phenoxy-2-hydroxypropyl)piperidines as a novel class of voltage-gated sodium channel 1.7 inhibitors.,  25  (22): [PMID:26358159] [10.1016/j.bmcl.2015.09.005]

Source

Source(1):

• Scientific Literature