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

ID: ALA4128079

Chembl Id: CHEMBL4128079

PubChem CID: 145960676

Max Phase: Preclinical

Molecular Formula: C22H29F2N3O

Molecular Weight: 389.49

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H29F2N3O/c1-21-8-9-22(23,24)12-16(21)11-19(27-10-2-3-17(26)14-27)20(21)28-18-6-4-15(13-25)5-7-18/h4-7,16-17,19-20H,2-3,8-12,14,26H2,1H3/t16-,17-,19-,20+,21+/m1/s1

Standard InChI Key:  IAUZMYDKXKABJI-LPOYBJAFSA-N

Alternative Forms

1. Parent:

   

   ALA4128079

   ---

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: 389.49

Molecular Weight (Monoisotopic): 389.2279

AlogP: 3.94

#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: 9.68

CX LogP: 3.27

CX LogD: 0.98

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.85

Np Likeness Score: 0.43

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