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

ID: ALA2442380

Chembl Id: CHEMBL2442380

Cas Number: 101442-35-7

PubChem CID: 624630

Max Phase: Preclinical

Molecular Formula: C17H15NO3

Molecular Weight: 281.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(-c2oc3ccccc3c(=O)c2O)cc1

Standard InChI:  InChI=1S/C17H15NO3/c1-18(2)12-9-7-11(8-10-12)17-16(20)15(19)13-5-3-4-6-14(13)21-17/h3-10,20H,1-2H3

Standard InChI Key:  BLHYLBIDBHWACD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2442380

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

Molecule Features

Natural Product: Yes

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: 281.31

Molecular Weight (Monoisotopic): 281.1052

AlogP: 3.23

#Rotatable Bonds: 2

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: 9.59

CX Basic pKa: 3.81

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: 0.18

References

1. Golub AG, Bdzhola VG, Ostrynska OV, Kyshenia IV, Sapelkin VM, Prykhod'ko AO, Kukharenko OP, Yarmoluk SM..  (2013)  Discovery and characterization of synthetic 4'-hydroxyflavones-New CK2 inhibitors from flavone family.,  21  (21): [PMID:24011954] [10.1016/j.bmc.2013.08.013]

2. Das S, Mitra I, Batuta S, Niharul Alam M, Roy K, Begum NA..  (2014)  Design, synthesis and exploring the quantitative structure-activity relationship of some antioxidant flavonoid analogues.,  24  (21): [PMID:25278230] [10.1016/j.bmcl.2014.09.028]

3. 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