SID14727532

ID: ALA1604007

PubChem CID: 5948551

Max Phase: Preclinical

Molecular Formula: C15H16N4O3

Molecular Weight: 300.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)n1cncn1

Standard InChI:  InChI=1S/C15H16N4O3/c1-15(2,3)14(20)13(18-10-16-9-17-18)8-11-4-6-12(7-5-11)19(21)22/h4-10H,1-3H3/b13-8+

Standard InChI Key:  HSYXNSUUVTWJTP-MDWZMJQESA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.2251   -2.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    1.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    1.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -3.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -3.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -4.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    1.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106   -1.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106   -1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -1.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -3.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -4.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0
  2  7  1  0
  3  7  2  0
  4  5  1  0
  4  8  1  0
  4 13  1  0
  5 19  2  0
  6 13  2  0
  6 19  1  0
  7 14  1  0
  8  9  1  0
  8 11  2  0
  9 10  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 12  1  0
 12 15  2  0
 12 16  1  0
 14 17  2  0
 14 18  1  0
 15 17  1  0
 16 18  2  0
M  CHG  2   2  -1   7   1
M  END

Alternative Forms

1. Parent:

   

   ALA1604007

   (E)-4,4-dimethyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

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: 300.32

Molecular Weight (Monoisotopic): 300.1222

AlogP: 2.80

#Rotatable Bonds: 4

Polar Surface Area: 90.92

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.49

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.49

Np Likeness Score: -1.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays