ID: ALA2436917

Max Phase: Preclinical

Molecular Formula: C6H7N5O

Molecular Weight: 165.16

Molecule Type: Small molecule

Representations

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

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

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: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.47

CX LogD: -0.47

Aromatic Rings: 0

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