4-((1R,2R,6aS)-2-((R)-3-aminopiperidin-1-yl)-4-oxooctahydropentalen-1-yloxy)benzonitrile

ID: ALA4126041

Chembl Id: CHEMBL4126041

PubChem CID: 145962956

Max Phase: Preclinical

Molecular Formula: C20H25N3O2

Molecular Weight: 339.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(O[C@@H]2[C@@H]3CCC(=O)[C@@H]3C[C@H]2N2CCC[C@@H](N)C2)cc1

Standard InChI:  InChI=1S/C20H25N3O2/c21-11-13-3-5-15(6-4-13)25-20-16-7-8-19(24)17(16)10-18(20)23-9-1-2-14(22)12-23/h3-6,14,16-18,20H,1-2,7-10,12,22H2/t14-,16-,17-,18-,20-/m1/s1

Standard InChI Key:  QSAZIXCMYAOKGL-JQLJIJSLSA-N

Alternative Forms

1. Parent:

   

   ALA4126041

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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: 339.44

Molecular Weight (Monoisotopic): 339.1947

AlogP: 2.10

#Rotatable Bonds: 3

Polar Surface Area: 79.35

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.45

CX LogP: 2.04

CX LogD: 0.01

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.91

Np Likeness Score: 0.35

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