4-nitrophenyl 4-(4-butylbenzene-1-sulfonyl)piperazine-1-carboxylate

ID: ALA5200684

PubChem CID: 163409122

Max Phase: Preclinical

Molecular Formula: C21H25N3O6S

Molecular Weight: 447.51

Names and Identifiers

Canonical SMILES:  CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1

Standard InChI:  InChI=1S/C21H25N3O6S/c1-2-3-4-17-5-11-20(12-6-17)31(28,29)23-15-13-22(14-16-23)21(25)30-19-9-7-18(8-10-19)24(26)27/h5-12H,2-4,13-16H2,1H3

Standard InChI Key:  WSNBDRIOXKWWCY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  CHG  2  23   1  25  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5200684

   ---

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: 447.51

Molecular Weight (Monoisotopic): 447.1464

AlogP: 3.44

#Rotatable Bonds: 7

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: 4.17

CX LogD: 4.17

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.51

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