ID: ALA4513241

Max Phase: Preclinical

Molecular Formula: C14H15N3NaO8P

Molecular Weight: 385.27

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncnc2c1c1occc1n2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+]

Standard InChI:  InChI=1S/C14H16N3O8P.Na/c1-6-9-12-7(2-3-23-12)17(13(9)16-5-15-6)14-11(19)10(18)8(25-14)4-24-26(20,21)22;/h2-3,5,8,10-11,14,18-19H,4H2,1H3,(H2,20,21,22);/q;+1/p-1/t8-,10-,11-,14-;/m1./s1

Standard InChI Key:  OHVAYPZMCUPJAT-ZBMQJGODSA-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: 385.27

Molecular Weight (Monoisotopic): 385.0675

AlogP: 0.21

#Rotatable Bonds: 4

Polar Surface Area: 160.30

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.23

CX Basic pKa: 5.71

CX LogP: -3.94

CX LogD: -4.39

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: 0.82

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