2-(4-(Diethylamino)phenyl)-3-hydroxy-4H-chromen-4-one

ID: ALA3343021

Chembl Id: CHEMBL3343021

Cas Number: 146680-78-6

PubChem CID: 12088189

Max Phase: Preclinical

Molecular Formula: C19H19NO3

Molecular Weight: 309.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(-c2oc3ccccc3c(=O)c2O)cc1

Standard InChI:  InChI=1S/C19H19NO3/c1-3-20(4-2)14-11-9-13(10-12-14)19-18(22)17(21)15-7-5-6-8-16(15)23-19/h5-12,22H,3-4H2,1-2H3

Standard InChI Key:  NTRKEYLXTPNPIY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3343021

   4H-1-Benzopyran-4-one, 2-[4-(diethylamino)phenyl]-3-hydroxy-

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: 309.37

Molecular Weight (Monoisotopic): 309.1365

AlogP: 4.01

#Rotatable Bonds: 4

Polar Surface Area: 53.68

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.70

CX Basic pKa: 4.66

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -0.03

References

1. Ma ML, Li M, Gou JJ, Ruan TY, Jin HS, Zhang LH, Wu LC, Li XY, Hu YH, Wen K, Zhao Z..  (2014)  Design, synthesis and biological activity of flavonoid derivatives as selective agonists for neuromedin U 2 receptor.,  22  (21): [PMID:25262941] [10.1016/j.bmc.2014.08.038]

Source

Source(1):

• Scientific Literature