4-((1R,2R,3aR,7aS)-2-((R)-3-aminopiperidin-1-yl)-5-fluoro-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yloxy)benzonitrile

ID: ALA4129456

Chembl Id: CHEMBL4129456

PubChem CID: 145963483

Max Phase: Preclinical

Molecular Formula: C22H28FN3O

Molecular Weight: 369.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]12CCC(F)=C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1

Standard InChI:  InChI=1S/C22H28FN3O/c1-22-9-8-17(23)11-16(22)12-20(26-10-2-3-18(25)14-26)21(22)27-19-6-4-15(13-24)5-7-19/h4-7,11,16,18,20-21H,2-3,8-10,12,14,25H2,1H3/t16-,18+,20+,21-,22-/m0/s1

Standard InChI Key:  ILMXOIIWAMIHIX-GPXNVTIDSA-N

Alternative Forms

1. Parent:

   

   ALA4129456

   ---

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: 369.48

Molecular Weight (Monoisotopic): 369.2216

AlogP: 3.77

#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: 9.73

CX LogP: 3.04

CX LogD: 0.67

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.88

Np Likeness Score: 0.35

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