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Basic information
- CAS
869901-69-9- Standard SMILES
CCN1C[C@H](C)n2c(c(O)c3c(=O)n(Cc4ccc(F)c(Cl)c4)nc(C(=O)NC)c32)C1=O- InChIKey
JSRREMIKIHJGAA-JTQLQIEISA-N- Molecular formula
- C21H21ClFN5O4
- Average molar mass
- 461.9 g/mol
- Monoisotopic mass
- 461.12661
Names & identifiers
- Preferred name
- MK-2048
- IUPAC
- (13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide
- English name
- MK-2048
- Molecular formula
- C21H21ClFN5O4
- Molecular weight
- 461.87
Names & synonyms
MK-2048MK2048UNII-LJ8U884TM5LJ8U884TM5MK 2048DTXSID70236031Pyrazino(1',2':1,5)pyrrolo(2,3-d)pyridazine-4-carboxamide, 2-((3-chloro-4-fluorophenyl)methyl)-8-ethyl-1,2,6,7,8,9-hexahydro-10-hydroxy-N,6-dimethyl-1,9-dioxo-, (6S)-(6S)-2-((3-Chloro-4-fluorophenyl)methyl)-8-ethyl-1,2,6,7,8,9-hexahydro-10-hydroxy-N,6-dimethyl-1,9-dioxopyrazino(1',2':1,5)pyrrolo(2,3-d)pyridazine-4-carboxamide(6S)-2-[(3-Chloro-4-fluorophenyl)methyl]-8-ethyl-1,2,6,7,8,9-hexahydro-10-hydroxy-N,6-dimethyl-1,9-dioxopyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamidePyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide, 2-[(3-chloro-4-fluorophenyl)methyl]-8-ethyl-1,2,6,7,8,9-hexahydro-10-hydroxy-N,6-dimethyl-1,9-dioxo-, (6S)-RefChem:159188DTXCID10158541
Show more names
CS-1529MK-2048 ，S2765MK-2048 MK2048MK-2048 USP/EP/BP
DTXCID70158522870005-19-9DTXSID10236050869901-69-9(6s)-2-(3-Chloro-4-Fluorobenzyl)-8-Ethyl-10-Hydroxy-N,6-Dimethyl-1,9-Dioxo-1,2,6,7,8,9-Hexahydropyrazino[1',2':1,5]pyrrolo[2,3-D]pyridazine-4-Carboxamide(S)-2-(3-Chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide3oyl
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 828
Physicochemical properties
- Density
- 1.55 · 1.55
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 10 mM · Soluble in DMSO > 10 mM
- form
- Powder
- pka
- 6.3 · 6.30±0.40(Predicted)
- color
- Light yellow to yellow
- FDA UNII
- 8 U884TM5 · LJ8U884TM5
Chemistry & industry
Applications
UsesMK-2048 represents a prototype second generation integrase strand transfer inhibitor (INSTI), it was developed with the goal of retaining activity against viruses containing mutations assiciated with resistance of first-generation INSTIs, raltegravir (R100312). MK-2048 exhibits inhibitory activity towards HIV integrase and towards HIV replication. It is four times more effective in inhibiting HIV enzyme integrase than the first generation inhibitor, raltegravir.
Suppliers44 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Aladdin Scientific[email protected]
Nantong HI-FUTURE Biology Co., Ltd.+86-18051384581 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
InvivoChem中国13549236410 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
Related reactions
1 records
Compound notes
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