5-Hydroxy-2-AAF

ID: ALA1908022

Cas Number: 1147-55-3

PubChem CID: 14371

Max Phase: Preclinical

Molecular Formula: C15H13NO2

Molecular Weight: 239.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc2c(c1)Cc1cccc(O)c1-2

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

Standard InChI Key:  LAMHNIXDQRUHBE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -9.0161    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6835    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4286    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6036    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3486    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9806    0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7876    0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0425    1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4905    1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0515    0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2445    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9896    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5416    1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8495    1.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4329    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2298    0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2193   -0.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3064   -0.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  1  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
  4 10  2  0
  5  4  1  0
  5 13  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 10 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1908022

   Acetamide, N-(5-hydroxy-9H-fluoren-2-YL)-

Molecule Features

Natural Product: Yes

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: 9.74

CX Basic pKa: ┄

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.69

Np Likeness Score: -0.07

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