Dichloro-(hydroxy-isopropoxy-phosphoryl)-methanephosphonic acid anion

ID: ALA1160503

Chembl Id: CHEMBL1160503

Cas Number: 134757-52-1

PubChem CID: 11748162

Max Phase: Preclinical

Molecular Formula: C4H10Cl2O6P2

Molecular Weight: 286.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O

Standard InChI:  InChI=1S/C4H10Cl2O6P2/c1-3(2)12-14(10,11)4(5,6)13(7,8)9/h3H,1-2H3,(H,10,11)(H2,7,8,9)

Standard InChI Key:  MWBPXSVUZLBEIY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1160503

   Clodronic Acid Monoisopropyl Ester

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

Calculated Properties

Molecular Weight: 286.97

Molecular Weight (Monoisotopic): 285.9330

AlogP: 1.86

#Rotatable Bonds: 4

Polar Surface Area: 104.06

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.67

CX Basic pKa: ┄

CX LogP: 1.24

CX LogD: -3.55

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.54

Np Likeness Score: 0.07

References

1. Björkroth JP, Pakkanen TA, Lindroos J, Pohjala E, Hanhijärvi H, Laurén L, Hannuniemi R, Juhakoski A, Kippo K, Kleimola T..  (1991)  Comparative molecular field analysis of some clodronic acid esters.,  34  (8): [PMID:1831506] [10.1021/jm00112a004]

2. Puljula E, Turhanen P, Vepsäläinen J, Monteil M, Lecouvey M, Weisell J..  (2015)  Structural requirements for bisphosphonate binding on hydroxyapatite: NMR study of bisphosphonate partial esters.,  6  (4): [PMID:25893039] [10.1021/ml5004603]

Source

Source(1):

• Scientific Literature