ID: ALA5290557

Max Phase: Preclinical

Molecular Formula: C26H50N2O6P2

Molecular Weight: 548.64

Representations

Canonical SMILES:  CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)n1)P(=O)(OC(C)C)OC(C)C

Standard InChI:  InChI=1S/C26H50N2O6P2/c1-17(2)31-35(29,32-18(3)4)23(36(30,33-19(5)6)34-20(7)8)16-21-15-22(25(9,10)11)28-24(27-21)26(12,13)14/h15,17-20,23H,16H2,1-14H3

Standard InChI Key:  AOAQMTFMESEABI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 548.64

Molecular Weight (Monoisotopic): 548.3144

AlogP: 8.03

#Rotatable Bonds: 12

Polar Surface Area: 96.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.23

CX LogP: 7.43

CX LogD: 7.43

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -0.48

References

1. Kawamura K, Yoshioka H, Sato C, Yajima T, Furuyama Y, Kuramochi K, Ohgane K..  (2023)  Fine-tuning of nitrogen-containing bisphosphonate esters that potently induce degradation of HMG-CoA reductase.,  78  [PMID:36580745] [10.1016/j.bmc.2022.117145]

Source

Source(1):

• Scientific Literature