4-((1R,2R)-2-((R)-3-aminopiperidin-1-yl)cyclopentyloxy)benzonitrile

ID: ALA4129133

Chembl Id: CHEMBL4129133

PubChem CID: 145962010

Max Phase: Preclinical

Molecular Formula: C17H23N3O

Molecular Weight: 285.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(O[C@@H]2CCC[C@H]2N2CCC[C@@H](N)C2)cc1

Standard InChI:  InChI=1S/C17H23N3O/c18-11-13-6-8-15(9-7-13)21-17-5-1-4-16(17)20-10-2-3-14(19)12-20/h6-9,14,16-17H,1-5,10,12,19H2/t14-,16-,17-/m1/s1

Standard InChI Key:  FOGQOGQUHVIMAL-DJIMGWMZSA-N

Alternative Forms

1. Parent:

   

   ALA4129133

   ---

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: 285.39

Molecular Weight (Monoisotopic): 285.1841

AlogP: 2.28

#Rotatable Bonds: 3

Polar Surface Area: 62.28

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.68

CX LogP: 2.33

CX LogD: 0.04

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.93

Np Likeness Score: -0.06

References

1. Motoyama K, Nagata T, Kobayashi J, Nakamura A, Miyoshi N, Kazui M, Sakurai K, Sakakura T..  (2018)  Discovery of a bicyclo[4.3.0]nonane derivative DS88790512 as a potent, selective, and orally bioavailable blocker of transient receptor potential canonical 6 (TRPC6).,  28  (12): [PMID:29752182] [10.1016/j.bmcl.2018.03.056]

Source

Source(1):

• Scientific Literature