2-(1-(2-hydroxy-3-(4-(trifluoromethyl)benzyloxy)propyl)piperidin-4-yl)isoindolin-1-one

ID: ALA3632694

Chembl Id: CHEMBL3632694

PubChem CID: 122194672

Max Phase: Preclinical

Molecular Formula: C24H27F3N2O3

Molecular Weight: 448.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2CN1C1CCN(CC(O)COCc2ccc(C(F)(F)F)cc2)CC1

Standard InChI:  InChI=1S/C24H27F3N2O3/c25-24(26,27)19-7-5-17(6-8-19)15-32-16-21(30)14-28-11-9-20(10-12-28)29-13-18-3-1-2-4-22(18)23(29)31/h1-8,20-21,30H,9-16H2

Standard InChI Key:  VSBWCQACGPVKBT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3632694

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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: 448.49

Molecular Weight (Monoisotopic): 448.1974

AlogP: 3.70

#Rotatable Bonds: 7

Polar Surface Area: 53.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.83

CX Basic pKa: 8.45

CX LogP: 2.97

CX LogD: 1.89

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.70

Np Likeness Score: -0.98

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