ID: ALA199653

Max Phase: Preclinical

Molecular Formula: C14H15O6PS

Molecular Weight: 342.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=P(O)(O)C(Cc1cccc(-c2ccccc2)c1)S(=O)(=O)O

Standard InChI:  InChI=1S/C14H15O6PS/c15-21(16,17)14(22(18,19)20)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9,14H,10H2,(H2,15,16,17)(H,18,19,20)

Standard InChI Key:  VOMUWPIMENALLG-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: 342.31

Molecular Weight (Monoisotopic): 342.0327

AlogP: 2.29

#Rotatable Bonds: 5

Polar Surface Area: 111.90

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -0.74

CX Basic pKa:

CX LogP: 1.63

CX LogD: -3.06

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: 0.03

References

1. Kotsikorou E, Song Y, Chan JM, Faelens S, Tovian Z, Broderick E, Bakalara N, Docampo R, Oldfield E..  (2005)  Bisphosphonate inhibition of the exopolyphosphatase activity of the Trypanosoma brucei soluble vacuolar pyrophosphatase.,  48  (19): [PMID:16162013] [10.1021/jm058220g]

2. Hudock MP, Sanz-Rodríguez CE, Song Y, Chan JM, Zhang Y, Odeh S, Kosztowski T, Leon-Rossell A, Concepción JL, Yardley V, Croft SL, Urbina JA, Oldfield E..  (2006)  Inhibition of Trypanosoma cruzi hexokinase by bisphosphonates.,  49  (1): [PMID:16392806] [10.1021/jm0582625]

Source

Source(1):

• Scientific Literature