ID: ALA4556133

Max Phase: Preclinical

Molecular Formula: C15H18N4NaO7P

Molecular Weight: 398.31

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+]

Standard InChI:  InChI=1S/C15H19N4O7P.Na/c1-7-10-11-8(3-4-18(11)2)19(14(10)17-6-16-7)15-13(21)12(20)9(26-15)5-25-27(22,23)24;/h3-4,6,9,12-13,15,20-21H,5H2,1-2H3,(H2,22,23,24);/q;+1/p-1/t9-,12-,13-,15-;/m1./s1

Standard InChI Key:  IDOOJTUKOYKAHK-LFIOPCPBSA-M

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: 398.31

Molecular Weight (Monoisotopic): 398.0991

AlogP: -0.04

#Rotatable Bonds: 4

Polar Surface Area: 152.09

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.22

CX Basic pKa: 5.92

CX LogP: -3.79

CX LogD: -4.24

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: 0.68

References

1. Tokarenko A, Lišková B, Smoleń S, Táborská N, Tichý M, Gurská S, Perlíková P, Frydrych I, Tloušt'ová E, Znojek P, Mertlíková-Kaiserová H, Poštová Slavětínská L, Pohl R, Klepetářová B, Khalid NU, Wenren Y, Laposa RR, Džubák P, Hajdúch M, Hocek M..  (2018)  Synthesis and Cytotoxic and Antiviral Profiling of Pyrrolo- and Furo-Fused 7-Deazapurine Ribonucleosides.,  61  (20): [PMID:30281308] [10.1021/acs.jmedchem.8b01258]

Source

Source(1):

• Scientific Literature