ID: ALA4756373

Max Phase: Preclinical

Molecular Formula: C27H51NO6P2

Molecular Weight: 547.65

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C

Standard InChI:  InChI=1S/C27H51NO6P2/c1-18(2)31-35(29,32-19(3)4)25(36(30,33-20(5)6)34-21(7)8)17-22-15-23(26(9,10)11)28-24(16-22)27(12,13)14/h15-16,18-21,25H,17H2,1-14H3

Standard InChI Key:  COEAYZDBKLLPNS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 547.65

Molecular Weight (Monoisotopic): 547.3192

AlogP: 8.63

#Rotatable Bonds: 12

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: 5.43

CX LogP: 7.53

CX LogD: 7.52

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -0.22

References

1. Toyota Y,Yoshioka H,Sagimori I,Hashimoto Y,Ohgane K.  (2020)  Bisphosphonate esters interact with HMG-CoA reductase membrane domain to induce its degradation.,  28  (14): [PMID:32616181] [10.1016/j.bmc.2020.115576]

2. 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