ID: ALA2402870

Max Phase: Preclinical

Molecular Formula: C4H12O7P2S

Molecular Weight: 266.15

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C4H12O7P2S/c5-1-2-14-3-4(12(6,7)8)13(9,10)11/h4-5H,1-3H2,(H2,6,7,8)(H2,9,10,11)

Standard InChI Key:  IXNDRTCYZCBFNR-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: 266.15

Molecular Weight (Monoisotopic): 265.9779

AlogP: -0.61

#Rotatable Bonds: 6

Polar Surface Area: 135.29

Molecular Species: ACID

HBA: 4

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.20

CX Basic pKa:

CX LogP: -2.63

CX LogD: -7.38

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.32

Np Likeness Score: 0.05

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