ID: ALA5178774

Max Phase: Preclinical

Molecular Formula: C14H17N5Na4O9P2

Molecular Weight: 465.30

Representations

Canonical SMILES:  O=C(CCP(=O)([O-])[O-])N1CC(OCCP(=O)([O-])[O-])[C@H](n2cnc3c(=O)[nH]cnc32)C1.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C14H21N5O9P2.4Na/c20-11(1-3-29(22,23)24)18-5-9(10(6-18)28-2-4-30(25,26)27)19-8-17-12-13(19)15-7-16-14(12)21;;;;/h7-10H,1-6H2,(H,15,16,21)(H2,22,23,24)(H2,25,26,27);;;;/q;4*+1/p-4/t9-,10?;;;;/m1..../s1

Standard InChI Key:  NSPSCNUPDHXMTB-ZWRXAYIMSA-J

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 465.30

Molecular Weight (Monoisotopic): 465.0815

AlogP: -1.37

#Rotatable Bonds: 8

Polar Surface Area: 208.17

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.49

CX Basic pKa: 0.70

CX LogP: -4.91

CX LogD: -9.32

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -0.09

References

1. Klejch T, Keough DT, King G, Doleželová E, Česnek M, Buděšínský M, Zíková A, Janeba Z, Guddat LW, Hocková D..  (2022)  Stereo-Defined Acyclic Nucleoside Phosphonates are Selective and Potent Inhibitors of Parasite 6-Oxopurine Phosphoribosyltransferases.,  65  (5.0): [PMID:35175749] [10.1021/acs.jmedchem.1c01881]

Source

Source(1):

• Scientific Literature