1-(3-aminophenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

ID: ALA200194

Chembl Id: CHEMBL200194

PubChem CID: 24757382

Max Phase: Preclinical

Molecular Formula: C15H13NO3

Molecular Weight: 255.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1cccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1

Standard InChI:  InChI=1S/C15H13NO3/c16-12-3-1-2-11(9-12)13(17)6-4-10-5-7-14(18)15(19)8-10/h1-9,18-19H,16H2/b6-4+

Standard InChI Key:  PAIZGTSSBUNBOJ-GQCTYLIASA-N

Alternative Forms

1. Parent:

   

   ALA200194

   (E)-1-(3-aminophenyl)-3-(3,4-dihydroxyphenyl)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: 255.27

Molecular Weight (Monoisotopic): 255.0895

AlogP: 2.58

#Rotatable Bonds: 3

Polar Surface Area: 83.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.00

CX Basic pKa: 3.20

CX LogP: 2.45

CX LogD: 2.44

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.34

Np Likeness Score: 0.32

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. Fioravanti R, Celestino I, Costi R, Cuzzucoli Crucitti G, Pescatori L, Mattiello L, Novellino E, Checconi P, Palamara AT, Nencioni L, Di Santo R..  (2012)  Effects of polyphenol compounds on influenza A virus replication and definition of their mechanism of action.,  20  (16): [PMID:22743086] [10.1016/j.bmc.2012.05.062]

Source

Source(1):

• Scientific Literature