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

ID: ALA3220412

PubChem CID: 71510055

Max Phase: Preclinical

Molecular Formula: C17H17NO2

Molecular Weight: 267.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C=C(c2ccc(N)cc2)c2ccc(O)cc2O1

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

Standard InChI Key:  GCICTMFYMRQXIK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.7621  -14.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378  -14.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500  -15.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720  -14.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708  -14.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850  -15.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832  -13.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980  -14.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014  -14.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201  -15.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365  -14.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133  -13.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096  -12.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228  -12.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186  -11.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020  -11.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956  -12.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565  -15.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963  -10.3592    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
 16 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3220412

   4-(4-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: 9.44

CX Basic pKa: 3.85

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: 1.24

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