3-(N-Hydroxy-N-methylcarbamoyl)-2-(3,4-dichlorophenyl)-propylphosphonic Acid Bisammonium Salt

ID: ALA3422251

Chembl Id: CHEMBL3422251

PubChem CID: 145948545

Max Phase: Preclinical

Molecular Formula: C11H20Cl2N3O5P

Molecular Weight: 342.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(O)C(=O)CC(CP(=O)(O)O)c1ccc(Cl)c(Cl)c1.N.N

Standard InChI:  InChI=1S/C11H14Cl2NO5P.2H3N/c1-14(16)11(15)5-8(6-20(17,18)19)7-2-3-9(12)10(13)4-7;;/h2-4,8,16H,5-6H2,1H3,(H2,17,18,19);2*1H3

Standard InChI Key:  JRKXIJDGTXBUII-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

Calculated Properties

Molecular Weight: 342.12

Molecular Weight (Monoisotopic): 340.9987

AlogP: 2.49

#Rotatable Bonds: 5

Polar Surface Area: 98.07

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.80

CX Basic pKa:

CX LogP: 0.79

CX LogD: -1.60

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.43

Np Likeness Score: -0.32

References

1. Chofor R, Sooriyaarachchi S, Risseeuw MD, Bergfors T, Pouyez J, Johny C, Haymond A, Everaert A, Dowd CS, Maes L, Coenye T, Alex A, Couch RD, Jones TA, Wouters J, Mowbray SL, Van Calenbergh S..  (2015)  Synthesis and bioactivity of β-substituted fosmidomycin analogues targeting 1-deoxy-D-xylulose-5-phosphate reductoisomerase.,  58  (7): [PMID:25781377] [10.1021/jm5014264]

Source

Source(1):

• Scientific Literature