8-Hydroxy-2-AAF

ID: ALA1908056

Cas Number: 101020-76-2

PubChem CID: 180938

Max Phase: Preclinical

Molecular Formula: C15H13NO2

Molecular Weight: 239.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc2c(c1)Cc1c(O)cccc1-2

Standard InChI:  InChI=1S/C15H13NO2/c1-9(17)16-11-5-6-12-10(7-11)8-14-13(12)3-2-4-15(14)18/h2-7,18H,8H2,1H3,(H,16,17)

Standard InChI Key:  UPRACZYHTIBSGP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
  -13.7527    2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5732    2.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7447    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0302    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4171    2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5293    1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1424    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9709    3.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1863    3.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5966    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1117    2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4473    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2678    3.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2912    2.6865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8787    3.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0537    3.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2912    4.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7008    0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  2  9  2  0
  2  3  1  0
  3  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1 13  2  0
  1  5  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  6 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1908056

   Acetamide, N-(8-hydroxy-9H-fluoren-2-yl)-

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: 239.27

Molecular Weight (Monoisotopic): 239.0946

AlogP: 2.92

#Rotatable Bonds: 1

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.93

CX Basic pKa: ┄

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.69

Np Likeness Score: -0.40

References

1. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

Source

Source(1):

• Scientific Literature