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

ID: ALA4129002

Chembl Id: CHEMBL4129002

PubChem CID: 145963466

Max Phase: Preclinical

Molecular Formula: C23H31F2N3O

Molecular Weight: 403.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H31F2N3O/c1-23-9-8-16(22(24)25)11-17(23)12-20(28-10-2-3-18(27)14-28)21(23)29-19-6-4-15(13-26)5-7-19/h4-7,16-18,20-22H,2-3,8-12,14,27H2,1H3/t16-,17-,18+,20+,21-,23-/m0/s1

Standard InChI Key:  UXJLMBOKOQNNEP-DQRQSMIGSA-N

Alternative Forms

1. Parent:

   

   ALA4129002

   ---

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: 403.52

Molecular Weight (Monoisotopic): 403.2435

AlogP: 4.19

#Rotatable Bonds: 4

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: 9.79

CX LogP: 3.75

CX LogD: 1.27

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.82

Np Likeness Score: 0.44

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