ID: ALA4846343

Max Phase: Preclinical

Molecular Formula: C14H21N7Na4O7P2

Molecular Weight: 465.34

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc2c(ncn2CC2CN(CCP(=O)([O-])[O-])CCN2CCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C14H25N7O7P2.4Na/c15-14-17-12-11(13(22)18-14)16-9-21(12)8-10-7-19(3-5-29(23,24)25)1-2-20(10)4-6-30(26,27)28;;;;/h9-10H,1-8H2,(H2,23,24,25)(H2,26,27,28)(H3,15,17,18,22);;;;/q;4*+1/p-4

Standard InChI Key:  QAALDTZAHCUKQH-UHFFFAOYSA-J

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: 465.34

Molecular Weight (Monoisotopic): 465.1291

AlogP: -1.96

#Rotatable Bonds: 8

Polar Surface Area: 211.13

Molecular Species: ZWITTERION

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.12

CX Basic pKa: 8.76

CX LogP: -6.55

CX LogD: -8.16

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.23

Np Likeness Score: -0.44

References

1. Frydrych J, Keough DT, Chavchich M, Travis J, Dračínský M, Edstein MD, Guddat LW, Hocková D, Janeba Z..  (2021)  Nucleotide analogues containing a pyrrolidine, piperidine or piperazine ring: Synthesis and evaluation of inhibition of plasmodial and human 6-oxopurine phosphoribosyltransferases and in vitro antimalarial activity.,  219  [PMID:33887682] [10.1016/j.ejmech.2021.113416]

Source

Source(1):

• Scientific Literature