N-(((1S,2R,4S,5S)-5-((4-benzylpiperidin-1-yl)methyl)quinuclidin-2-yl)methyl)benzo[d][1,3]dioxole-5-carboxamide

ID: ALA4475595

PubChem CID: 40779692

Max Phase: Preclinical

Molecular Formula: C29H37N3O3

Molecular Weight: 475.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NC[C@H]1C[C@@H]2CC[N@@]1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C29H37N3O3/c33-29(24-6-7-27-28(16-24)35-20-34-27)30-17-26-15-23-10-13-32(26)19-25(23)18-31-11-8-22(9-12-31)14-21-4-2-1-3-5-21/h1-7,16,22-23,25-26H,8-15,17-20H2,(H,30,33)/t23-,25-,26+/m0/s1

Standard InChI Key:  XUMIOPFRZHMENK-AYRHNUGRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475595

   N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 475.63

Molecular Weight (Monoisotopic): 475.2835

AlogP: 3.81

#Rotatable Bonds: 7

Polar Surface Area: 54.04

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.19

CX LogP: 3.81

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.66

Np Likeness Score: -0.68

References

1. Zhu K, Song JL, Tao HR, Cheng ZQ, Jiang CS, Zhang H..  (2018)  Discovery of new potent protein arginine methyltransferase 5 (PRMT5) inhibitors by assembly of key pharmacophores from known inhibitors.,  28  (23-24): [PMID:30366617] [10.1016/j.bmcl.2018.10.026]

Source

Source(1):

• Scientific Literature