2,2-dimethyl-4-(2-nitrophenyl)-2H-chromen-7-ol

ID: ALA3220139

PubChem CID: 90666855

Max Phase: Preclinical

Molecular Formula: C17H15NO4

Molecular Weight: 297.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C=C(c2ccccc2[N+](=O)[O-])c2ccc(O)cc2O1

Standard InChI:  InChI=1S/C17H15NO4/c1-17(2)10-14(12-5-3-4-6-15(12)18(20)21)13-8-7-11(19)9-16(13)22-17/h3-10,19H,1-2H3

Standard InChI Key:  LULOWCCUVXGXJT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   11.9982   -1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1739   -1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5860   -2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -0.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3071   -1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213   -1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0195   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7343   -0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7377   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563   -1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1726   -0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4494   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4457    0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1590    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1548    1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4381    2.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7242    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7319    0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929   -1.9043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8771    0.5880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5891    1.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8808   -0.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  2  0
  8  7  2  0
 13 14  2  0
  7  4  1  0
 14 15  1  0
  8  9  1  0
 15 16  2  0
  2  1  1  0
 16 17  1  0
  4  5  2  0
 17 18  2  0
 18 13  1  0
 12 13  1  0
  3  2  1  0
  5 19  1  0
  5  6  1  0
  6  9  2  0
  8 12  1  0
 20 21  2  0
 20 22  1  0
 14 20  1  0
M  CHG  2  20   1  22  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3220139

   2,2-Dimethyl-4-(2-nitrophenyl)chromen-7-ol

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: 297.31

Molecular Weight (Monoisotopic): 297.1001

AlogP: 3.90

#Rotatable Bonds: 2

Polar Surface Area: 72.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.36

CX Basic pKa: ┄

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: 0.53

References

1. Oh S, Cho SW, Yang J, Sun HJ, Chung YS, Shin CS, Park SB.  (2011)  Discovery of a novel benzopyranyl compound as a potent in vitro and in vivo osteogenic agent,  2  (1): [10.1039/C0MD00149J]

Source

Source(1):

• Scientific Literature