3-cyanophenyl 4-(benzhydrylsulfonyl)piperidine-1-carboxylate

ID: ALA4476489

PubChem CID: 155538265

Max Phase: Preclinical

Molecular Formula: C26H24N2O4S

Molecular Weight: 460.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(OC(=O)N2CCC(S(=O)(=O)C(c3ccccc3)c3ccccc3)CC2)c1

Standard InChI:  InChI=1S/C26H24N2O4S/c27-19-20-8-7-13-23(18-20)32-26(29)28-16-14-24(15-17-28)33(30,31)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,24-25H,14-17H2

Standard InChI Key:  BGYPCZJVFXRYQI-UHFFFAOYSA-N

Molfile:  

 
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 33 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476489

   ---

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: 460.56

Molecular Weight (Monoisotopic): 460.1457

AlogP: 4.73

#Rotatable Bonds: 5

Polar Surface Area: 87.47

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.55

Np Likeness Score: -0.97

References

1. Alapafuja SO, Malamas MS, Shukla V, Zvonok A, Miller S, Daily L, Rajarshi G, Miyabe CY, Chandrashekhar H, Wood J, Tyukhtenko S, Straiker A, Makriyannis A..  (2019)  Synthesis and evaluation of potent and selective MGL inhibitors as a glaucoma treatment.,  27  (1): [PMID:30446439] [10.1016/j.bmc.2018.11.003]

Source

Source(1):

• Scientific Literature