ID: ALA5268887

Max Phase: Preclinical

Molecular Formula: C29H55NO6P2

Molecular Weight: 575.71

Representations

Canonical SMILES:  CCCC(C)(C)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)C)n1

Standard InChI:  InChI=1S/C29H55NO6P2/c1-15-16-29(13,14)26-18-24(17-25(30-26)28(10,11)12)19-27(37(31,33-20(2)3)34-21(4)5)38(32,35-22(6)7)36-23(8)9/h17-18,20-23,27H,15-16,19H2,1-14H3

Standard InChI Key:  YVBNZWCHBLVPFR-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: 575.71

Molecular Weight (Monoisotopic): 575.3505

AlogP: 9.41

#Rotatable Bonds: 15

Polar Surface Area: 83.95

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.39

CX LogP: 8.37

CX LogD: 8.37

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -0.21

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