ID: ALA240776

Max Phase: Preclinical

Molecular Formula: C8H10NO5P

Molecular Weight: 231.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C(Cc1cccnc1)P(=O)(O)O

Standard InChI:  InChI=1S/C8H10NO5P/c10-8(11)7(15(12,13)14)4-6-2-1-3-9-5-6/h1-3,5,7H,4H2,(H,10,11)(H2,12,13,14)

Standard InChI Key:  OKYPCMVDMTZBEX-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: 231.14

Molecular Weight (Monoisotopic): 231.0297

AlogP: 0.25

#Rotatable Bonds: 4

Polar Surface Area: 107.72

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.57

CX Basic pKa: 4.97

CX LogP: -2.65

CX LogD: -6.16

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.64

Np Likeness Score: -0.12

References

1. Marma MS, Xia Z, Stewart C, Coxon F, Dunford JE, Baron R, Kashemirov BA, Ebetino FH, Triffitt JT, Russell RG, McKenna CE..  (2007)  Synthesis and biological evaluation of alpha-halogenated bisphosphonate and phosphonocarboxylate analogues of risedronate.,  50  (24): [PMID:17975902] [10.1021/jm0702884]

2. Zhou X, Born EJ, Allen C, Holstein SA, Wiemer DF..  (2015)  N-Oxide derivatives of 3-(3-pyridyl)-2-phosphonopropanoic acids as potential inhibitors of Rab geranylgeranylation.,  25  (11): [PMID:25935643] [10.1016/j.bmcl.2015.04.021]

Source

Source(1):

• Scientific Literature