4-(3-aminophenyl)-2,2-dimethyl-2H-chromen-7-ol

ID: ALA3220407

PubChem CID: 90667081

Max Phase: Preclinical

Molecular Formula: C17H17NO2

Molecular Weight: 267.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C=C(c2cccc(N)c2)c2ccc(O)cc2O1

Standard InChI:  InChI=1S/C17H17NO2/c1-17(2)10-15(11-4-3-5-12(18)8-11)14-7-6-13(19)9-16(14)20-17/h3-10,19H,18H2,1-2H3

Standard InChI Key:  IHXCUKGPZWGQNV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   13.3686   -8.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5443   -8.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9564   -8.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   -7.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -8.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3915   -8.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3897   -6.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1045   -7.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8265   -8.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5430   -7.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8197   -6.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8160   -6.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5293   -5.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5251   -4.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8084   -4.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0944   -4.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1021   -5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630   -8.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3769   -4.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  2  0
  8 12  1  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
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3220407

   4-(3-Aminophenyl)-2,2-dimethylchromen-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: 267.33

Molecular Weight (Monoisotopic): 267.1259

AlogP: 3.58

#Rotatable Bonds: 1

Polar Surface Area: 55.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.43

CX Basic pKa: 3.97

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: 1.11

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