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

ID: ALA4128782

Chembl Id: CHEMBL4128782

PubChem CID: 145961777

Max Phase: Preclinical

Molecular Formula: C23H32N4O2

Molecular Weight: 396.54

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H32N4O2/c1-23-10-9-19(26-28-2)12-17(23)13-21(27-11-3-4-18(25)15-27)22(23)29-20-7-5-16(14-24)6-8-20/h5-8,17-18,21-22H,3-4,9-13,15,25H2,1-2H3/b26-19+/t17-,18+,21+,22-,23-/m0/s1

Standard InChI Key:  VJSJQQNZCOIINF-BCPRUYEDSA-N

Alternative Forms

1. Parent:

   

   ALA4128782

   ---

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: 396.54

Molecular Weight (Monoisotopic): 396.2525

AlogP: 3.31

#Rotatable Bonds: 4

Polar Surface Area: 83.87

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.78

CX LogP: 2.99

CX LogD: 0.53

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.79

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