N-hydroxy-2-((N-(3-nitrophenyl)-4-(trifluoromethyl)phenyl)sulfonamido)acetamide

ID: ALA5206137

Chembl Id: CHEMBL5206137

PubChem CID: 168295164

Max Phase: Preclinical

Molecular Formula: C15H12F3N3O6S

Molecular Weight: 419.34

Names and Identifiers

Canonical SMILES:  O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1)NO

Standard InChI:  InChI=1S/C15H12F3N3O6S/c16-15(17,18)10-4-6-13(7-5-10)28(26,27)20(9-14(22)19-23)11-2-1-3-12(8-11)21(24)25/h1-8,23H,9H2,(H,19,22)

Standard InChI Key:  YPSPPVDYSAOVGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5206137

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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: 419.34

Molecular Weight (Monoisotopic): 419.0399

AlogP: 2.31

#Rotatable Bonds: 6

Polar Surface Area: 129.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.74

CX Basic pKa: ┄

CX LogP: 2.17

CX LogD: 2.15

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -1.99

References

1. Song WQ, Liu ML, Yuan LC, Li SY, Wang YN, Xiao ZP, Zhu HL..  (2022)  Synthesis, evaluation and mechanism exploration of 2-(N-(3-nitrophenyl)-N-phenylsulfonyl)aminoacetohydroxamic acids as novel urease inhibitors.,  78  [PMID:36332883] [10.1016/j.bmcl.2022.129043]

Source

Source(1):

• Scientific Literature