SID11112053

ID: ALA1316080

Chembl Id: CHEMBL1316080

Max Phase: Preclinical

Molecular Formula: C15H11N3Na3O8P

Molecular Weight: 395.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(/N=N\c2ccc(C(=O)[O-])cc2)c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C15H14N3O8P.3Na/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22;;;/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25);;;/q;3*+1/p-3/b18-17-;;;

Standard InChI Key:  VCUDBCPCDKEAKO-IJRZPAASSA-K

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 395.26

Molecular Weight (Monoisotopic): 395.0519

AlogP: 2.63

#Rotatable Bonds: 7

Polar Surface Area: 178.97

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.57

CX Basic pKa: ┄

CX LogP: 2.71

CX LogD: -4.15

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.31

Np Likeness Score: 0.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays