ID: ALA4518351

Max Phase: Preclinical

Molecular Formula: C16H19ClN4O

Molecular Weight: 318.81

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)c1ccc(CNc2ncnc(Cl)c2/C=N/O)cc1

Standard InChI:  InChI=1S/C16H19ClN4O/c1-16(2,3)12-6-4-11(5-7-12)8-18-15-13(9-21-22)14(17)19-10-20-15/h4-7,9-10,22H,8H2,1-3H3,(H,18,19,20)/b21-9+

Standard InChI Key:  SHHAPQVJZGKGOU-ZVBGSRNCSA-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: 318.81

Molecular Weight (Monoisotopic): 318.1247

AlogP: 3.85

#Rotatable Bonds: 4

Polar Surface Area: 70.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.12

CX Basic pKa: 3.53

CX LogP: 3.93

CX LogD: 3.85

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.39

Np Likeness Score: -1.12

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