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

ID: ALA4125839

Chembl Id: CHEMBL4125839

PubChem CID: 145962723

Max Phase: Preclinical

Molecular Formula: C17H22ClN3O

Molecular Weight: 319.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(O[C@@H]2CCC[C@H]2N2CCC[C@@H](N)C2)c(Cl)c1

Standard InChI:  InChI=1S/C17H22ClN3O/c18-14-9-12(10-19)6-7-16(14)22-17-5-1-4-15(17)21-8-2-3-13(20)11-21/h6-7,9,13,15,17H,1-5,8,11,20H2/t13-,15-,17-/m1/s1

Standard InChI Key:  ZXODGFWEXLCIQQ-FRFSOERESA-N

Alternative Forms

1. Parent:

   

   ALA4125839

   ---

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: 319.84

Molecular Weight (Monoisotopic): 319.1451

AlogP: 2.93

#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: 9.63

CX LogP: 2.93

CX LogD: 0.75

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.93

Np Likeness Score: -0.39

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