4-((1R,2R,3aR,5S,7aS)-2-((R)-3-aminopiperidin-1-yl)-5-hydroxy-7a-methyloctahydro-1H-inden-1-yloxy)benzonitrile

ID: ALA4129913

Chembl Id: CHEMBL4129913

PubChem CID: 145963706

Max Phase: Preclinical

Molecular Formula: C22H31N3O2

Molecular Weight: 369.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@H](O)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1

Standard InChI:  InChI=1S/C22H31N3O2/c1-22-9-8-18(26)11-16(22)12-20(25-10-2-3-17(24)14-25)21(22)27-19-6-4-15(13-23)5-7-19/h4-7,16-18,20-21,26H,2-3,8-12,14,24H2,1H3/t16-,17+,18-,20+,21-,22-/m0/s1

Standard InChI Key:  PFLFNIHOSXRMGE-ISYHVGNFSA-N

Alternative Forms

1. Parent:

   

   ALA4129913

   ---

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: 369.51

Molecular Weight (Monoisotopic): 369.2416

AlogP: 2.67

#Rotatable Bonds: 3

Polar Surface Area: 82.51

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.76

CX LogP: 2.40

CX LogD: -0.03

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.86

Np Likeness Score: 0.89

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