4-nitrophenyl 4-(naphthalen-2-ylsulfonyl)piperazine-1-carboxylate

ID: ALA5203286

Chembl Id: CHEMBL5203286

PubChem CID: 163408872

Max Phase: Preclinical

Molecular Formula: C21H19N3O6S

Molecular Weight: 441.47

Names and Identifiers

Canonical SMILES:  O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

Standard InChI:  InChI=1S/C21H19N3O6S/c25-21(30-19-8-6-18(7-9-19)24(26)27)22-11-13-23(14-12-22)31(28,29)20-10-5-16-3-1-2-4-17(16)15-20/h1-10,15H,11-14H2

Standard InChI Key:  AZYXDFXRWCDJIZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5203286

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 441.47

Molecular Weight (Monoisotopic): 441.0995

AlogP: 3.25

#Rotatable Bonds: 4

Polar Surface Area: 110.06

Molecular Species: ┄

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.62

References

1. Fulp A, Bingham S, Fisler B, Kho F, Kim J, Kim SJ, Martin T, Mims B, Reji Thomas K, Roe G, Spiotta J, Young J, Lazenka M..  (2022)  Design and synthesis of endocannabinoid enzyme inhibitors for ocular indications.,  68  [PMID:35500728] [10.1016/j.bmcl.2022.128763]

Source

Source(1):

• Scientific Literature