3-(((3-(((R)-2-Amino-3-methylbutanoyl)oxy)propoxy)((2-(6-amino-9H-purin-9-yl)ethoxy)methyl)phosphoryl)oxy)propyl (4R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

ID: ALA4538538

PubChem CID: 155549041

Max Phase: Preclinical

Molecular Formula: C43H71N6O10P

Molecular Weight: 863.05

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(C)[C@@H](N)C(=O)OCCCOP(=O)(COCCn1cnc2c(N)ncnc21)OCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Standard InChI: InChI=1S/C43H71N6O10P/c1-27(2)37(44)41(53)57-18-7-20-59-60(54,26-55-21-16-49-25-48-38-39(45)46-24-47-40(38)49)58-19-6-17-56-36(52)13-8-28(3)32-11-12-33-31-10-9-29-22-30(50)14-15-42(29,4)34(31)23-35(51)43(32,33)5/h24-25,27-35,37,50-51H,6-23,26,44H2,1-5H3,(H2,45,46,47)/t28-,29-,30-,31+,32-,33+,34+,35+,37-,42+,43-,60?/m1/s1

Standard InChI Key: MCJPUIJGODVNQW-BOGPQALGSA-N

Molfile:

 
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M  END

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

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

Calculated Properties

Molecular Weight: 863.05	Molecular Weight (Monoisotopic): 862.4969	AlogP: 5.87	#Rotatable Bonds: 21
Polar Surface Area: 233.46	Molecular Species: NEUTRAL	HBA: 16	HBD: 4
#RO5 Violations: 3	HBA (Lipinski): 16	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 4
CX Acidic pKa: ┄	CX Basic pKa: 7.48	CX LogP: 3.67	CX LogD: 3.33
Aromatic Rings: 2	Heavy Atoms: 60	QED Weighted: 0.07	Np Likeness Score: 1.09

References

1. Li T, Li J, Yang Y, Han Y, Wu D, Xiao T, Wang Y, Liu T, Zhao Y, Li Y, Dai Z, Fu X.. (2019) Synthesis, pharmacological evaluation, and mechanistic study of adefovir mixed phosphonate derivatives bearing cholic acid and l-amino acid moieties for the treatment of HBV., 27 (16): [PMID:31301948] [10.1016/j.bmc.2019.07.012]

3-(((3-(((R)-2-Amino-3-methylbutanoyl)oxy)propoxy)((2-(6-amino-9H-purin-9-yl)ethoxy)methyl)phosphoryl)oxy)propyl (4R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source