Fluviol E

ID: ALA2436917

PubChem CID: 596653

Max Phase: Preclinical

Molecular Formula: C6H7N5O

Molecular Weight: 165.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1nnc2nn(C)cnc1-2

Standard InChI:  InChI=1S/C6H7N5O/c1-11-3-7-4-5(10-11)8-9-6(4)12-2/h3H,1-2H3

Standard InChI Key:  XCUMGPCIJRQKOH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.9471   -5.5481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471   -6.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -6.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760   -6.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760   -5.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -5.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607   -6.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6456   -5.9606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607   -5.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156   -7.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636   -8.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -5.1356    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  1  0
  5  6  2  0
  6  1  1  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
  1 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2436917

   3-Methoxy-6-methyl-6H-pyrazolo[4,3-E][1,2,4]triazin

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: 165.16

Molecular Weight (Monoisotopic): 165.0651

AlogP: -0.28

#Rotatable Bonds: 1

Polar Surface Area: 65.72

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.47

CX LogD: -0.47

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.58

Np Likeness Score: -1.47

References

1. Kumar V, Kaur K, Gupta GK, Sharma AK..  (2013)  Pyrazole containing natural products: synthetic preview and biological significance.,  69  [PMID:24099993] [10.1016/j.ejmech.2013.08.053]

2. Davison EK, Sperry J..  (2017)  Natural Products with Heteroatom-Rich Ring Systems.,  80  (11): [PMID:29135244] [10.1021/acs.jnatprod.7b00575]

3. Verma R, Verma SK, Rakesh KP, Girish YR, Ashrafizadeh M, Sharath Kumar KS, Rangappa KS..  (2021)  Pyrazole-based analogs as potential antibacterial agents against methicillin-resistance staphylococcus aureus (MRSA) and its SAR elucidation.,  212  [PMID:33395624] [10.1016/j.ejmech.2020.113134]

Source

Source(1):

• Scientific Literature