ID: ALA4796361

Max Phase: Preclinical

Molecular Formula: C11H15N5O3

Molecular Weight: 265.27

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1nc(N)ncc1-c1cnn(COCCO)c1

Standard InChI:  InChI=1S/C11H15N5O3/c1-18-10-9(5-13-11(12)15-10)8-4-14-16(6-8)7-19-3-2-17/h4-6,17H,2-3,7H2,1H3,(H2,12,13,15)

Standard InChI Key:  HNCSVAILHNXLJG-UHFFFAOYSA-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: 265.27

Molecular Weight (Monoisotopic): 265.1175

AlogP: -0.10

#Rotatable Bonds: 6

Polar Surface Area: 108.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.54

CX LogP: -0.22

CX LogD: -0.22

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -0.96

References

1. Thames JE,Waters CD,Valle C,Bassetto M,Aouadi W,Martin B,Selisko B,Falat A,Coutard B,Brancale A,Canard B,Decroly E,Seley-Radtke KL.  (2020)  Synthesis and biological evaluation of novel flexible nucleoside analogues that inhibit flavivirus replication in vitro.,  28  (22): [PMID:33128910] [10.1016/j.bmc.2020.115713]

Source

Source(1):

• Scientific Literature