1-(2-methylpropyl)-4-(1-nitroethyl)benzene

ID: ALA4101743

PubChem CID: 137661252

Max Phase: Preclinical

Molecular Formula: C12H17NO2

Molecular Weight: 207.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cc1ccc(C(C)[N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C12H17NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3

Standard InChI Key:  WWCBOEXOIHFLHA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   29.4131  -12.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7040  -13.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9990  -12.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9990  -11.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7040  -11.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4131  -11.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2899  -11.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2899  -10.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5808  -11.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5808  -12.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8759  -11.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1222  -13.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8271  -12.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8271  -11.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5362  -13.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  1  0
  9 10  2  0
  9 11  1  0
  7  9  1  0
  4  7  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  1 12  1  0
M  CHG  2   9   1  11  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4101743

   ---

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: 207.27

Molecular Weight (Monoisotopic): 207.1259

AlogP: 3.22

#Rotatable Bonds: 4

Polar Surface Area: 43.14

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.56

CX Basic pKa: ┄

CX LogP: 3.86

CX LogD: 2.96

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.56

Np Likeness Score: -0.39

References

1. Lynagh T, Romero-Rojo JL, Lund C, Pless SA..  (2017)  Molecular Basis for Allosteric Inhibition of Acid-Sensing Ion Channel 1a by Ibuprofen.,  60  (19): [PMID:28949138] [10.1021/acs.jmedchem.7b01072]

Source

Source(1):

• Scientific Literature