[1-Hydroxy-2-(quinazolin-4-ylamino)ethane-1,1-diyl]bis(phosphonic acid)

ID: ALA4291724

Chembl Id: CHEMBL4291724

PubChem CID: 145988509

Max Phase: Preclinical

Molecular Formula: C10H13N3O7P2

Molecular Weight: 349.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=P(O)(O)C(O)(CNc1ncnc2ccccc12)P(=O)(O)O

Standard InChI:  InChI=1S/C10H13N3O7P2/c14-10(21(15,16)17,22(18,19)20)5-11-9-7-3-1-2-4-8(7)12-6-13-9/h1-4,6,14H,5H2,(H,11,12,13)(H2,15,16,17)(H2,18,19,20)

Standard InChI Key:  PJTURQUUVNAUHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4291724

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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: 349.18

Molecular Weight (Monoisotopic): 349.0229

AlogP: 0.04

#Rotatable Bonds: 5

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: 1.13

CX Basic pKa: 5.09

CX LogP: -3.43

CX LogD: -6.02

Aromatic Rings: 2

Heavy Atoms: 22

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