ID: ALA4857499

Max Phase: Preclinical

Molecular Formula: C14H20N6Na4O7P2

Molecular Weight: 450.33

Molecule Type: Unknown

Representations

Canonical SMILES:  O=c1[nH]cnc2c1ncn2CC1CN(CCP(=O)([O-])[O-])CCN1CCP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C14H24N6O7P2.4Na/c21-14-12-13(15-9-16-14)20(10-17-12)8-11-7-18(3-5-28(22,23)24)1-2-19(11)4-6-29(25,26)27;;;;/h9-11H,1-8H2,(H,15,16,21)(H2,22,23,24)(H2,25,26,27);;;;/q;4*+1/p-4

Standard InChI Key:  ZGKDCXGSEFSPRW-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: 450.33

Molecular Weight (Monoisotopic): 450.1182

AlogP: -1.54

#Rotatable Bonds: 8

Polar Surface Area: 185.11

Molecular Species: ZWITTERION

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.12

CX Basic pKa: 8.54

CX LogP: -6.46

CX LogD: -8.07

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.29

Np Likeness Score: -0.62

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