ID: ALA14254

Max Phase: Preclinical

Molecular Formula: C9H15N2O7P

Molecular Weight: 294.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(O)C(CP(=O)(O)O)OCn1ccc(=O)[nH]c1=O

Standard InChI:  InChI=1S/C9H15N2O7P/c1-6(12)7(4-19(15,16)17)18-5-11-3-2-8(13)10-9(11)14/h2-3,6-7,12H,4-5H2,1H3,(H,10,13,14)(H2,15,16,17)

Standard InChI Key:  XQUPARGRIIVVEG-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: 294.20

Molecular Weight (Monoisotopic): 294.0617

AlogP: -1.56

#Rotatable Bonds: 6

Polar Surface Area: 141.85

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.77

CX Basic pKa:

CX LogP: -1.87

CX LogD: -4.23

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.46

Np Likeness Score: 0.12

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