4-nitronaphthalen-1-yl acetate

ID: ALA4532012

PubChem CID: 14082591

Max Phase: Preclinical

Molecular Formula: C12H9NO4

Molecular Weight: 231.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1ccc([N+](=O)[O-])c2ccccc12

Standard InChI:  InChI=1S/C12H9NO4/c1-8(14)17-12-7-6-11(13(15)16)9-4-2-3-5-10(9)12/h2-7H,1H3

Standard InChI Key:  DYIWFHGPUXIKED-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   14.1013  -13.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1002  -14.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8082  -14.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8064  -13.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5151  -13.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5158  -14.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2243  -14.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9326  -14.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9279  -13.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2188  -13.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8040  -12.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0951  -11.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0926  -11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3886  -12.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8102  -15.5080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189  -15.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1035  -15.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  2  0
 15 17  1  0
  3 15  1  0
M  CHG  2  15   1  17  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4532012

   (4-Nitronaphthalen-1-yl) acetate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 231.21

Molecular Weight (Monoisotopic): 231.0532

AlogP: 2.67

#Rotatable Bonds: 2

Polar Surface Area: 69.44

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.34

Np Likeness Score: -0.58

References

1. Mey ASJS, Juárez-Jiménez J, Hennessy A, Michel J..  (2016)  Blinded predictions of binding modes and energies of HSP90-α ligands for the 2015 D3R grand challenge.,  24  (20): [PMID:27485604] [10.1016/j.bmc.2016.07.044]

Source

Source(1):

• Scientific Literature