AB52479
603139-19-1 | Odanacatib
Manufacturer: A2B Chem
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CatalogNumber
AB52479
ChemicalName
Odanacatib
CasNumber
603139-19-1
MolecularFormula
C25H27F4N3O3S
MolecularWeight
525.5588
MdlNumber
MFCD11042419
Smiles
N#CC1(CC1)NC(=O)[C@H](CC(F)(C)C)N[C@H](C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C
Complexity
934
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
2
HeavyAtomCount
36
HydrogenBondAcceptorCount
9
HydrogenBondDonorCount
2
RotatableBondCount
9
Xlogp3
4.1
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CatalogNumber: AB52479
ChemicalName: Odanacatib
CasNumber: 603139-19-1
MolecularFormula: C25H27F4N3O3S
MolecularWeight: 525.5588
MdlNumber: MFCD11042419
Smiles: N#CC1(CC1)NC(=O)[C@H](CC(F)(C)C)N[C@H](C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C
Complexity: 934
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 2
HeavyAtomCount: 36
HydrogenBondAcceptorCount: 9
HydrogenBondDonorCount: 2
RotatableBondCount: 9
Xlogp3: 4.1
CatalogNumber:
AB52479
ChemicalName:
Odanacatib
CasNumber:
603139-19-1
MolecularFormula:
C25H27F4N3O3S
MolecularWeight:
525.5588
MdlNumber:
MFCD11042419
Smiles:
N#CC1(CC1)NC(=O)[C@H](CC(F)(C)C)N[C@H](C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C
Complexity:
934
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
2
HeavyAtomCount:
36
HydrogenBondAcceptorCount:
9
HydrogenBondDonorCount:
2
RotatableBondCount:
9
Xlogp3:
4.1
CatalogNumber: AB52480
ChemicalName: Entrectinib
CasNumber: 1108743-60-7
MolecularFormula: C31H34F2N6O2
MolecularWeight: 560.6375
MdlNumber: MFCD28129099
Smiles: CN1CCN(CC1)c1ccc(c(c1)NC1CCOCC1)C(=O)Nc1n[nH]c2c1cc(cc2)Cc1cc(F)cc(c1)F
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
AB52480
ChemicalName:
Entrectinib
CasNumber:
1108743-60-7
MolecularFormula:
C31H34F2N6O2
MolecularWeight:
560.6375
MdlNumber:
MFCD28129099
Smiles:
CN1CCN(CC1)c1ccc(c(c1)NC1CCOCC1)C(=O)Nc1n[nH]c2c1cc(cc2)Cc1cc(F)cc(c1)F
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: ONC(=O)/C=C/c1ccn(c1)S(=O)(=O)c1ccc(cc1)CN(C)C
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
ONC(=O)/C=C/c1ccn(c1)S(=O)(=O)c1ccc(cc1)CN(C)C
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CC(=O)O.NCCCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)C(=O)[C@@H]1CCCN1N[C@H](C(=O)N)CO)C)CO)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NN[C@H](C(=O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)CNN[C@H](C(=O)NCC(=O)C(=O)[C@H](Cc1[nH]cnc1)N)CCC(=O)O)Cc1ccccc1)CO)CC(=O)O)CC(C)C)CO)CCCCN)CCC(=O)N)CCSC)CCC(=O)O)CCC(=O)O)CCC(=O)O)C)CCCNC(=N)N)CC(C)C)Cc1ccccc1)[C@H](CC)C)CCC(=O)O)CC(C)C
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CC(=O)O.NCCCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)C(=O)[C@@H]1CCCN1N[C@H](C(=O)N)CO)C)CO)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NN[C@H](C(=O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)CNN[C@H](C(=O)NCC(=O)C(=O)[C@H](Cc1[nH]cnc1)N)CCC(=O)O)Cc1ccccc1)CO)CC(=O)O)CC(C)C)CO)CCCCN)CCC(=O)N)CCSC)CCC(=O)O)CCC(=O)O)CCC(=O)O)C)CCCNC(=N)N)CC(C)C)Cc1ccccc1)[C@H](CC)C)CCC(=O)O)CC(C)C
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__