[1-Hydroxy-3-(quinazolin-2-ylamino)propane-1,1-diyl]bis(phosphonic acid)

ID: ALA4279995

Chembl Id: CHEMBL4279995

PubChem CID: 145982143

Max Phase: Preclinical

Molecular Formula: C11H15N3O7P2

Molecular Weight: 363.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=P(O)(O)C(O)(CCNc1ncc2ccccc2n1)P(=O)(O)O

Standard InChI:  InChI=1S/C11H15N3O7P2/c15-11(22(16,17)18,23(19,20)21)5-6-12-10-13-7-8-3-1-2-4-9(8)14-10/h1-4,7,15H,5-6H2,(H,12,13,14)(H2,16,17,18)(H2,19,20,21)

Standard InChI Key:  RLFUFEIFAJXIDM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4279995

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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: 363.20

Molecular Weight (Monoisotopic): 363.0385

AlogP: 0.43

#Rotatable Bonds: 6

Polar Surface Area: 173.10

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.47

CX Basic pKa: 4.88

CX LogP: -3.29

CX LogD: -5.90

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.40

Np Likeness Score: -0.51

References

1. Savino S, Toscano A, Purgatorio R, Profilo E, Laghezza A, Tortorella P, Angelelli M, Cellamare S, Scala R, Tricarico D, Marobbio CMT, Perna F, Vitale P, Agamennone M, Dimiccoli V, Tolomeo A, Scilimati A..  (2018)  Novel bisphosphonates with antiresorptive effect in bone mineralization and osteoclastogenesis.,  158  [PMID:30216851] [10.1016/j.ejmech.2018.08.044]

Source

Source(1):

• Scientific Literature