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

ID: ALA4126938

Chembl Id: CHEMBL4126938

PubChem CID: 145961922

Max Phase: Preclinical

Molecular Formula: C23H33N3O2

Molecular Weight: 383.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(O)CC[C@@]2(C)[C@H](C[C@@H](N3CCC[C@@H](N)C3)[C@@H]2Oc2ccc(C#N)cc2)C1

Standard InChI:  InChI=1S/C23H33N3O2/c1-22(27)9-10-23(2)17(13-22)12-20(26-11-3-4-18(25)15-26)21(23)28-19-7-5-16(14-24)6-8-19/h5-8,17-18,20-21,27H,3-4,9-13,15,25H2,1-2H3/t17-,18-,20-,21+,22?,23+/m1/s1

Standard InChI Key:  HKJLEAVBPICPPH-JQWYQIDTSA-N

Alternative Forms

1. Parent:

   

   ALA4126938

   ---

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: 3.06

#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: 9.74

CX LogP: 2.68

CX LogD: 0.27

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.84

Np Likeness Score: 0.84

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