2-(((2S,3S)-1-(4-(2H-tetrazol-5-yl)benzyl)-2-phenylpiperidin-3-yl)oxy)-2-(3,5-dichlorophenyl)ethan-1-ol

ID: ALA4846392

PubChem CID: 164609568

Max Phase: Preclinical

Molecular Formula: C27H27Cl2N5O2

Molecular Weight: 524.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OC[C@@H](O[C@H]1CCCN(Cc2ccc(-c3nn[nH]n3)cc2)[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C27H27Cl2N5O2/c28-22-13-21(14-23(29)15-22)25(17-35)36-24-7-4-12-34(26(24)19-5-2-1-3-6-19)16-18-8-10-20(11-9-18)27-30-32-33-31-27/h1-3,5-6,8-11,13-15,24-26,35H,4,7,12,16-17H2,(H,30,31,32,33)/t24-,25+,26-/m0/s1

Standard InChI Key:  FBIBLLXVIMHLCX-NXCFDTQHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4846392

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 524.45

Molecular Weight (Monoisotopic): 523.1542

AlogP: 5.63

#Rotatable Bonds: 8

Polar Surface Area: 87.16

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.29

CX Basic pKa: 7.98

CX LogP: 4.78

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.70

References

1. Hanisak J, Soriano A, Adam GC, Basso A, Bauman D, Bell D, Frank E, O'Donnell G, Tawa P, Verras A, Yu Y, Zhang L, Seganish WM..  (2021)  Discovery of the First Non-cGMP Mimetic Small Molecule Activators of cGMP-Dependent Protein Kinase 1 α (PKG1α).,  12  (8.0): [PMID:34413956] [10.1021/acsmedchemlett.1c00264]

Source

Source(1):

• Scientific Literature