ID: ALA4538096

Max Phase: Preclinical

Molecular Formula: C13H13ClN4O2

Molecular Weight: 292.73

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1CNc1ncnc(Cl)c1/C=N/O

Standard InChI:  InChI=1S/C13H13ClN4O2/c1-20-11-5-3-2-4-9(11)6-15-13-10(7-18-19)12(14)16-8-17-13/h2-5,7-8,19H,6H2,1H3,(H,15,16,17)/b18-7+

Standard InChI Key:  WGJULWYKMUOKKX-CNHKJKLMSA-N

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

Properties

Molecular Weight: 292.73

Molecular Weight (Monoisotopic): 292.0727

AlogP: 2.56

#Rotatable Bonds: 5

Polar Surface Area: 79.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.93

CX Basic pKa: 3.53

CX LogP: 2.23

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.38

Np Likeness Score: -1.02

References

1. Liu J, Zhao H, Zhou X, He Y, Chen Q..  (2019)  Antiviral activities of Janus-type nucleosides and their related oxime-intermediates.,  27  (12): [PMID:30578076] [10.1016/j.bmc.2018.12.014]

Source

Source(1):

• Scientific Literature