2,2-dimethyl-4-(pyridin-3-yl)chroman-7-ol

ID: ALA3220416

PubChem CID: 90667088

Max Phase: Preclinical

Molecular Formula: C16H17NO2

Molecular Weight: 255.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC(c2cccnc2)c2ccc(O)cc2O1

Standard InChI:  InChI=1S/C16H17NO2/c1-16(2)9-14(11-4-3-7-17-10-11)13-6-5-12(18)8-15(13)19-16/h3-8,10,14,18H,9H2,1-2H3

Standard InChI Key:  ANSCGVGHJYSAFZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   18.2110  -21.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3868  -21.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7989  -22.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5216  -20.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5204  -21.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2345  -21.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2327  -20.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474  -20.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9508  -21.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6693  -21.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3855  -20.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6625  -20.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6588  -19.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3719  -18.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3677  -18.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6512  -17.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9373  -18.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9450  -18.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8063  -21.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  9  2  0
  8 12  1  0
  9 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  1  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
M  END

Alternative Forms

1. Parent:

   

   ALA3220416

   2,2-Dimethyl-4-pyridin-3-yl-3,4-dihydrochromen-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: 255.32

Molecular Weight (Monoisotopic): 255.1259

AlogP: 3.48

#Rotatable Bonds: 1

Polar Surface Area: 42.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.61

CX Basic pKa: 5.31

CX LogP: 2.90

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: 0.92

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