ID: ALA279840

Max Phase: Preclinical

Molecular Formula: C10H17N2O8P

Molecular Weight: 324.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(COC(CP(=O)(O)O)C(O)CO)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C10H17N2O8P/c1-6-2-12(10(16)11-9(6)15)5-20-8(7(14)3-13)4-21(17,18)19/h2,7-8,13-14H,3-5H2,1H3,(H,11,15,16)(H2,17,18,19)

Standard InChI Key:  AKTOMHJHOYJVRE-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: 324.23

Molecular Weight (Monoisotopic): 324.0723

AlogP: -2.28

#Rotatable Bonds: 7

Polar Surface Area: 162.08

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.77

CX Basic pKa:

CX LogP: -2.56

CX LogD: -4.92

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.35

Np Likeness Score: 0.21

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