ID: ALA2402869

Max Phase: Preclinical

Molecular Formula: C6H15NO7P2

Molecular Weight: 275.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=P(O)(O)C(CN1CCOCC1)P(=O)(O)O

Standard InChI:  InChI=1S/C6H15NO7P2/c8-15(9,10)6(16(11,12)13)5-7-1-3-14-4-2-7/h6H,1-5H2,(H2,8,9,10)(H2,11,12,13)

Standard InChI Key:  BLEGKRLQIMPXTQ-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: 275.13

Molecular Weight (Monoisotopic): 275.0324

AlogP: -1.00

#Rotatable Bonds: 4

Polar Surface Area: 127.53

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.66

CX Basic pKa: 9.04

CX LogP: -4.32

CX LogD: -6.75

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.48

Np Likeness Score: -0.69

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