Basic information
- CAS
433248-87-4- Standard SMILES
O=c1cc(CSc2nc3ccccc3o2)[nH]c(=S)[nH]1- InChIKey
ZBZUSIRGXUAECB-UHFFFAOYSA-N- Molecular formula
- C12H9N3O2S2
- Average molar mass
- 291.4 g/mol
- Monoisotopic mass
- 291.01361889
Names & identifiers
- Preferred name
- Dehydro-ZINC39395747
- IUPAC
- 6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
- English name
- Dehydro-ZINC39395747
- Molecular formula
- C12H9N3O2S2
- Molecular weight
- 291.35
Names & synonyms
Dehydro-ZINC39395747433248-87-4ZINC393957476-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one6-((Benzo[d]oxazol-2-ylthio)methyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one6-(1,3-Benzoxazol-2-ylsulfanylmethyl)-2-sulfanylidene-1H- pyrimidin-4-one6-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-oneChemDiv3_003731Oprea1_240667orb1707390GLXC-06324HMS1483J13
Show more names
DehydroZINC39395747,Dehydro ZINC39395747,Dehydro-ZINC-393957474(1H)-Pyrimidinone, 6-[(2-benzoxazolylthio)methyl]-2,3-dihydro-2-thioxo-
CCG-4967EX-A9468AKOS001673497IDI1_021641DA-52419MS-24157HY-103061CS-0023748
Database identifiers
- CAS
433248-87-4- PubChem CID
- 702583
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 427
Physicochemical properties
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 10 mg/mL · DMSO: 10 mg/mL (34.32 mM; ultrasonic and adjust pH to 6 with HCl)
- pka
- 7.2 · 7.20±0.20(Predicted)
- form
- Solid
- color
- Off-white to light yellow
Chemistry & industry
Applications
UsesDehydro-ZINC39395747 is a derivative of ZINC39395747. ZINC39395747 is a potent cytochrome b5 reductase 3 (CYB5R3) inhibitor with an IC50 of 9.14 μM and a Kd of 1.11 μM. ZINC39395747 can increase NO bioavailability in vascular cells[1].
Suppliers13 total
沈阳中申泽康生物医学技术研究有限公司024-88590548 18698872706 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
韶关市启程生物科技有限公司18122215013 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
开封明仁药业有限公司0371-65741762 · [email protected]
Shenyang Zhongshen Zekang Biomedical Technology Research Co., Ltd+86-18341751992 +86-15382112998 · [email protected]
上海宏叶生物科技有限公司400-9205774 400-920-5774 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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