2-((1R,2R,3aS,7aS)-2-((R)-3-aminopiperidin-1-yl)-1-(4-cyanophenoxy)-7a-methyltetrahydro-1H-inden-5(6H,7H,7aH)-ylidene)-N,N-dimethylacetamide

ID: ALA4126435

Chembl Id: CHEMBL4126435

PubChem CID: 145955642

Max Phase: Preclinical

Molecular Formula: C26H36N4O2

Molecular Weight: 436.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)/C=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/C26H36N4O2/c1-26-11-10-19(14-24(31)29(2)3)13-20(26)15-23(30-12-4-5-21(28)17-30)25(26)32-22-8-6-18(16-27)7-9-22/h6-9,14,20-21,23,25H,4-5,10-13,15,17,28H2,1-3H3/b19-14+/t20-,21+,23+,25-,26-/m0/s1

Standard InChI Key:  SGBPAAQZMAQDKI-GOKWSCARSA-N

Alternative Forms

1. Parent:

   

   ALA4126435

   ---

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: 436.60

Molecular Weight (Monoisotopic): 436.2838

AlogP: 3.32

#Rotatable Bonds: 4

Polar Surface Area: 82.59

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.81

CX LogP: 2.79

CX LogD: 0.28

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.73

Np Likeness Score: 0.37

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