AF-399/40806104
TL;DR: AF-399/40806104 (CAS 379236-91-6) is a chemical compound with molecular formula C28H27N3O6S3 and molecular weight 597.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 3-methyl-5-[[2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
Also Known As: AF-399/40806104, F1441-0169, 2,4-dimethyl 3-methyl-5-[2-({3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]thiophene-2,4-dicarboxylate, dimethyl 3-methyl-5-(2-((4-oxo-3-phenyl-4,5,6,7,8,9-hexahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetamido)thiophene-2,4-dicarboxylate, Dimethyl 3-methyl-5-[[2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
| Molecular Formula | C28H27N3O6S3 |
|---|---|
| Molecular Weight | 597.11 g/mol |
| LogP | 5.39002 |
| Topological Polar Surface Area | 116.59 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 597.1062 |
| Heavy Atoms | 40 |
| Complexity | 1672.207 |
Chemical Identifiers
| CAS Number | 379236-91-6 |
|---|---|
| SMILES | CC1=C(SC(=C1C(=O)OC)NC(=O)CSC2=NC3=C(C4=C(S3)CCCCC4)C(=O)N2C5=CC=CC=C5)C(=O)OC |
Product Overview
AF-399/40806104 (CAS 379236-91-6), with molecular formula C28H27N3O6S3 and molecular weight 597.11 g/mol. IUPAC: dimethyl 3-methyl-5-[[2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.
Chemical Property Profile of AF-399/40806104
Property Insights of AF-399/40806104
The XLogP value of 5.39002 indicates that AF-399/40806104 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 116.59 Ų falls within the moderate polarity range, balancing permeability and solubility for AF-399/40806104. Following Lipinski's Rule of Five, AF-399/40806104 has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of AF-399/40806104?
The CAS number of AF-399/40806104 is 379236-91-6.
What is the molecular formula of AF-399/40806104?
The molecular formula of AF-399/40806104 is C28H27N3O6S3.
What is the molecular weight of AF-399/40806104?
The molecular weight of AF-399/40806104 is 597.11 g/mol.
Where can I buy AF-399/40806104?
You can request a quote for AF-399/40806104 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AF-399/40806104?
Yes, KEHONG BIO provides custom synthesis services for AF-399/40806104 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.