ID: ALA178928

Max Phase: Preclinical

Molecular Formula: C5H13NO9P2

Molecular Weight: 293.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])OCCCCC(P(=O)(O)O)P(=O)(O)O

Standard InChI:  InChI=1S/C5H13NO9P2/c7-6(8)15-4-2-1-3-5(16(9,10)11)17(12,13)14/h5H,1-4H2,(H2,9,10,11)(H2,12,13,14)

Standard InChI Key:  JZUWVSJIMDDXOB-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: 293.11

Molecular Weight (Monoisotopic): 293.0066

AlogP: 0.05

#Rotatable Bonds: 8

Polar Surface Area: 167.43

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.21

CX Basic pKa:

CX LogP: -1.31

CX LogD: -6.05

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.21

Np Likeness Score: 0.00

References

1. Lazzarato L, Rolando B, Lolli ML, Tron GC, Fruttero R, Gasco A, Deleide G, Guenther HL..  (2005)  Synthesis of NO-donor bisphosphonates and their in-vitro action on bone resorption.,  48  (5): [PMID:15743175] [10.1021/jm040830d]

Source

Source(1):

• Scientific Literature