ID: ALA275871

Max Phase: Preclinical

Molecular Formula: C9H16N3O6P

Molecular Weight: 293.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(O)C(CP(=O)(O)O)OCn1ccc(N)nc1=O

Standard InChI:  InChI=1S/C9H16N3O6P/c1-6(13)7(4-19(15,16)17)18-5-12-3-2-8(10)11-9(12)14/h2-3,6-7,13H,4-5H2,1H3,(H2,10,11,14)(H2,15,16,17)

Standard InChI Key:  KEMJYNBKLCTZHG-UHFFFAOYSA-N

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: 293.22

Molecular Weight (Monoisotopic): 293.0777

AlogP: -1.27

#Rotatable Bonds: 6

Polar Surface Area: 147.90

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.77

CX Basic pKa:

CX LogP: -1.94

CX LogD: -4.30

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.47

Np Likeness Score: 0.29

References

1. Racha S, Vargeese C, Vemishetti P, El-Subbagh HI, Abushanab E, Panzica RP..  (1996)  Synthesis and biological evaluation of1',2'-seconucleo-5'- phosphonates.,  39  (5): [PMID:8676349] [10.1021/jm9506783]

Source

Source(1):

• Scientific Literature