ID: ALA107419

Max Phase: Preclinical

Molecular Formula: C15H14N5Na2O6PS

Molecular Weight: 425.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  N/C(S)=N/N=C/c1ncccc1NC(=O)OCc1ccc(OP(=O)([O-])[O-])cc1.[Na+].[Na+]

Standard InChI:  InChI=1S/C15H16N5O6PS.2Na/c16-14(28)20-18-8-13-12(2-1-7-17-13)19-15(21)25-9-10-3-5-11(6-4-10)26-27(22,23)24;;/h1-8H,9H2,(H,19,21)(H3,16,20,28)(H2,22,23,24);;/q;2*+1/p-2/b18-8+;;

Standard InChI Key:  ZJCBTSKKVHKNSP-YAOYWCTKSA-L

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

Properties

Molecular Weight: 425.36

Molecular Weight (Monoisotopic): 425.0559

AlogP: 1.88

#Rotatable Bonds: 7

Polar Surface Area: 168.72

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.88

CX Basic pKa: 3.63

CX LogP: 1.74

CX LogD: -1.99

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.15

Np Likeness Score: -0.53

References

1. Li J, Luo X, Wang Q, Zheng LM, King I, Doyle TW, Chen SH..  (1998)  Synthesis and biological evaluation of a water soluble phosphate prodrug of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone (3-AP).,  8  (22): [PMID:9873695] [10.1016/s0960-894x(98)00573-3]

Source

Source(1):

• Scientific Literature