ID: ALA2036410

Max Phase: Preclinical

Molecular Formula: C16H21N5O2S

Molecular Weight: 347.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(SC2CCCC2)c2ncn(/C=C3/CC3(CO)CO)c2n1

Standard InChI:  InChI=1S/C16H21N5O2S/c17-15-19-13-12(14(20-15)24-11-3-1-2-4-11)18-9-21(13)6-10-5-16(10,7-22)8-23/h6,9,11,22-23H,1-5,7-8H2,(H2,17,19,20)/b10-6-

Standard InChI Key:  CJRIOIMRXVIPDW-POHAHGRESA-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: 347.44

Molecular Weight (Monoisotopic): 347.1416

AlogP: 1.66

#Rotatable Bonds: 5

Polar Surface Area: 110.08

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.61

CX LogP: 0.84

CX LogD: 0.84

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -0.26

References

1. Williams JD, Khan AR, Harden EA, Hartline CB, Jefferson GM, Keith KA, Prichard MN, Zemlicka J, Peet NP, Bowlin TL..  (2012)  Synthesis and antiviral activity of certain second generation methylenecyclopropane nucleosides.,  20  (12): [PMID:22607883] [10.1016/j.bmc.2012.04.049]

Source

Source(1):

• Scientific Literature