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

ID: ALA4127992

Chembl Id: CHEMBL4127992

PubChem CID: 145961103

Max Phase: Preclinical

Molecular Formula: C23H33N3O2

Molecular Weight: 383.54

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H33N3O2/c1-23-10-9-20(27-2)12-17(23)13-21(26-11-3-4-18(25)15-26)22(23)28-19-7-5-16(14-24)6-8-19/h5-8,17-18,20-22H,3-4,9-13,15,25H2,1-2H3/t17-,18+,20-,21+,22-,23-/m0/s1

Standard InChI Key:  WFURHGQSYMLPGD-KQSJJWDHSA-N

Alternative Forms

1. Parent:

   

   ALA4127992

   ---

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: 383.54

Molecular Weight (Monoisotopic): 383.2573

AlogP: 3.32

#Rotatable Bonds: 4

Polar Surface Area: 71.51

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.76

CX LogP: 3.04

CX LogD: 0.61

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.86

Np Likeness Score: 0.69

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