AE11431
1204669-58-8 | Epacadostat
Manufacturer: A2B Chem
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CatalogNumber
AE11431
ChemicalName
Epacadostat
CasNumber
1204669-58-8
MolecularFormula
C11H13BrFN7O4S
MolecularWeight
438.2328
MdlNumber
MFCD29075639
Smiles
O/N=C(/c1nonc1NCCNS(=O)(=O)N)Nc1ccc(c(c1)Br)F
Complexity
563
Covalently-bondedUnitCount
1
HeavyAtomCount
25
HydrogenBondAcceptorCount
11
HydrogenBondDonorCount
5
RotatableBondCount
8
Xlogp3
0.8
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CatalogNumber: AE11431
ChemicalName: Epacadostat
CasNumber: 1204669-58-8
MolecularFormula: C11H13BrFN7O4S
MolecularWeight: 438.2328
MdlNumber: MFCD29075639
Smiles: O/N=C(/c1nonc1NCCNS(=O)(=O)N)Nc1ccc(c(c1)Br)F
Complexity: 563
Covalently-bondedUnitCount: 1
HeavyAtomCount: 25
HydrogenBondAcceptorCount: 11
HydrogenBondDonorCount: 5
RotatableBondCount: 8
Xlogp3: 0.8
CatalogNumber:
AE11431
ChemicalName:
Epacadostat
CasNumber:
1204669-58-8
MolecularFormula:
C11H13BrFN7O4S
MolecularWeight:
438.2328
MdlNumber:
MFCD29075639
Smiles:
O/N=C(/c1nonc1NCCNS(=O)(=O)N)Nc1ccc(c(c1)Br)F
Complexity:
563
Covalently-bondedUnitCount:
1
HeavyAtomCount:
25
HydrogenBondAcceptorCount:
11
HydrogenBondDonorCount:
5
RotatableBondCount:
8
Xlogp3:
0.8
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@H]1C[C@H](O)CC2)C)[C@@H](CCOS(=O)(=O)[O-])C.[Na+]
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@H]1C[C@H](O)CC2)C)[C@@H](CCOS(=O)(=O)[O-])C.[Na+]
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CCOC(=O)C1=C(C)NC2=C(C1c1ccc(cc1)c1ccccc1)C(=O)CC(C2)(C)C
Complexity: 776
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: 5.3
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CCOC(=O)C1=C(C)NC2=C(C1c1ccc(cc1)c1ccccc1)C(=O)CC(C2)(C)C
Complexity:
776
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
5.3
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: ClC/C(=N/OCc1ccccc1)/CC[C@@H](C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
ClC/C(=N/OCc1ccccc1)/CC[C@@H](C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__