ID: ALA2096962

Max Phase: Preclinical

Molecular Formula: C8H12O6P2S

Molecular Weight: 298.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=P(O)(O)C(CSc1ccccc1)P(=O)(O)O

Standard InChI:  InChI=1S/C8H12O6P2S/c9-15(10,11)8(16(12,13)14)6-17-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,9,10,11)(H2,12,13,14)

Standard InChI Key:  YDNSIZDKZNCYME-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: 298.19

Molecular Weight (Monoisotopic): 297.9830

AlogP: 1.46

#Rotatable Bonds: 5

Polar Surface Area: 115.06

Molecular Species: ACID

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.20

CX Basic pKa:

CX LogP: -0.23

CX LogD: -4.98

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.48

Np Likeness Score: -0.37

References

1. Granchi D, Scarso A, Bianchini G, Chiminazzo A, Minto A, Sgarbossa P, Michelin RA, Di Pompo G, Avnet S, Strukul G..  (2013)  Low toxicity and unprecedented anti-osteoclast activity of a simple sulfur-containing gem-bisphosphonate: a comparative study.,  65  [PMID:23748153] [10.1016/j.ejmech.2013.04.032]

Source

Source(1):

• Scientific Literature