1-(3-aminophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

ID: ALA200185

Chembl Id: CHEMBL200185

PubChem CID: 14274449

Max Phase: Preclinical

Molecular Formula: C15H13NO2

Molecular Weight: 239.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1cccc(C(=O)/C=C/c2ccc(O)cc2)c1

Standard InChI:  InChI=1S/C15H13NO2/c16-13-3-1-2-12(10-13)15(18)9-6-11-4-7-14(17)8-5-11/h1-10,17H,16H2/b9-6+

Standard InChI Key:  BSKPFGWIWCBTQC-RMKNXTFCSA-N

Alternative Forms

1. Parent:

   

   ALA200185

   1-(3-Aminophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 239.27

Molecular Weight (Monoisotopic): 239.0946

AlogP: 2.87

#Rotatable Bonds: 3

Polar Surface Area: 63.32

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.04

CX Basic pKa: 3.30

CX LogP: 2.76

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.49

Np Likeness Score: 0.09

References

1. Seo WD, Kim JH, Kang JE, Ryu HW, Curtis-Long MJ, Lee HS, Yang MS, Park KH..  (2005)  Sulfonamide chalcone as a new class of alpha-glucosidase inhibitors.,  15  (24): [PMID:16202584] [10.1016/j.bmcl.2005.08.087]

2. Jiang L, Liu B, Hou S, Su T, Fan Q, Alyafeai E, Tang Y, Wu M, Liu X, Li J, Hu Y, Li W, Zheng Z, Liu Y, Wu J..  (2022)  Discovery and evaluation of chalcone derivatives as novel potential anti-Toxoplasma gondii agents.,  234  [PMID:35278752] [10.1016/j.ejmech.2022.114244]

Source

Source(1):

• Scientific Literature