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

ID: ALA3632695

Chembl Id: CHEMBL3632695

PubChem CID: 122194673

Max Phase: Preclinical

Molecular Formula: C29H33F3N2O8

Molecular Weight: 478.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(F)(F)F)ccc1COCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C25H29F3N2O4.C4H4O4/c1-33-23-12-19(25(26,27)28)7-6-18(23)15-34-16-21(31)14-29-10-8-20(9-11-29)30-13-17-4-2-3-5-22(17)24(30)32;5-3(6)1-2-4(7)8/h2-7,12,20-21,31H,8-11,13-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  BAQUUINKTMAUEY-WLHGVMLRSA-N

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: 478.51

Molecular Weight (Monoisotopic): 478.2079

AlogP: 3.71

#Rotatable Bonds: 8

Polar Surface Area: 62.24

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.83

CX Basic pKa: 8.43

CX LogP: 2.82

CX LogD: 1.75

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.63

Np Likeness Score: -0.89

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