3,7-Diazabicyclo[3.3.1]nonane-3-carboxylic acid, 7-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-,1,1- dimethylethyl ester (H 345/52)

ID: ALA3638049

Chembl Id: CHEMBL3638049

PubChem CID: 9865790

Max Phase: Preclinical

Molecular Formula: C22H31N3O4

Molecular Weight: 401.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1CC2CC(CN(C[C@H](O)COc3ccc(C#N)cc3)C2)C1

Standard InChI:  InChI=1S/C22H31N3O4/c1-22(2,3)29-21(27)25-12-17-8-18(13-25)11-24(10-17)14-19(26)15-28-20-6-4-16(9-23)5-7-20/h4-7,17-19,26H,8,10-15H2,1-3H3/t17?,18?,19-/m0/s1

Standard InChI Key:  FFDOXSIZJSGXOQ-ACBHZAAOSA-N

Alternative Forms

1. Parent:

   

   ALA3638049

   tert-butyl 7-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

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: 401.51

Molecular Weight (Monoisotopic): 401.2315

AlogP: 2.49

#Rotatable Bonds: 5

Polar Surface Area: 86.03

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.56

CX LogP: 1.98

CX LogD: 0.79

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.82

Np Likeness Score: -1.16

References

1. IC50 data for the L-type calcium channel extracted from a set of literature articles, 

Source

Source(1):

• Scientific Literature