4-(3-(3-nitrophenyl)-3-oxoprop-1-enyl)benzoic acid

ID: ALA4638054

Chembl Id: CHEMBL4638054

Cas Number: 2517583-97-8

PubChem CID: 25756580

Max Phase: Preclinical

Molecular Formula: C16H11NO5

Molecular Weight: 297.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1

Standard InChI:  InChI=1S/C16H11NO5/c18-15(13-2-1-3-14(10-13)17(21)22)9-6-11-4-7-12(8-5-11)16(19)20/h1-10H,(H,19,20)/b9-6+

Standard InChI Key:  MHIVVIRGAGOSGU-RMKNXTFCSA-N

Alternative Forms

1. Parent:

   

   ALA4638054

   (E)-4-(3-(3-Nitrophenyl)-3-oxoprop-1-en-1-yl)benzoic acid

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: 297.27

Molecular Weight (Monoisotopic): 297.0637

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 97.51

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.11

CX Basic pKa: ┄

CX LogP: 3.49

CX LogD: 0.39

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.40

Np Likeness Score: -0.61

References

1. de Souza ACA, Mori M, Sens L, Rocha RF, Tizziani T, de Souza LFS, Domeneghini Chiaradia-Delatorre L, Botta M, Nunes RJ, Terenzi H, Menegatti ACO..  (2020)  A chalcone derivative binds a putative allosteric site of YopH: Inhibition of a virulence factor of Yersinia.,  30  (16): [PMID:32631548] [10.1016/j.bmcl.2020.127350]

Source

Source(1):

• Scientific Literature