AB52185
912444-00-9 | Veliparib
Manufacturer: A2B Chem
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CatalogNumber
AB52185
ChemicalName
Veliparib
CasNumber
912444-00-9
MolecularFormula
C13H16N4O
MolecularWeight
244.2923
MdlNumber
MFCD16661059
Smiles
NC(=O)c1cccc2c1[nH]c(n2)[C@@]1(C)CCCN1
NscNumber
737664
Complexity
348
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
1
HeavyAtomCount
18
HydrogenBondAcceptorCount
3
HydrogenBondDonorCount
3
RotatableBondCount
2
Xlogp3
0.5
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CatalogNumber: AB52185
ChemicalName: Veliparib
CasNumber: 912444-00-9
MolecularFormula: C13H16N4O
MolecularWeight: 244.2923
MdlNumber: MFCD16661059
Smiles: NC(=O)c1cccc2c1[nH]c(n2)[C@@]1(C)CCCN1
NscNumber: 737664
Complexity: 348
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 1
HeavyAtomCount: 18
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: 3
RotatableBondCount: 2
Xlogp3: 0.5
CatalogNumber:
AB52185
ChemicalName:
Veliparib
CasNumber:
912444-00-9
MolecularFormula:
C13H16N4O
MolecularWeight:
244.2923
MdlNumber:
MFCD16661059
Smiles:
NC(=O)c1cccc2c1[nH]c(n2)[C@@]1(C)CCCN1
NscNumber:
737664
Complexity:
348
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
1
HeavyAtomCount:
18
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
3
RotatableBondCount:
2
Xlogp3:
0.5
CatalogNumber: AB52186
ChemicalName: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine
CasNumber: 184475-35-2
MolecularFormula: C22H24ClFN4O3
MolecularWeight: 446.9024
MdlNumber: MFCD04307832
Smiles: COc1cc2ncnc(c2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F
NscNumber: __
Complexity: 545
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: __
HeavyAtomCount: 31
HydrogenBondAcceptorCount: 8
HydrogenBondDonorCount: 1
RotatableBondCount: 8
Xlogp3: 4.1
CatalogNumber:
AB52186
ChemicalName:
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine
CasNumber:
184475-35-2
MolecularFormula:
C22H24ClFN4O3
MolecularWeight:
446.9024
MdlNumber:
MFCD04307832
Smiles:
COc1cc2ncnc(c2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F
NscNumber:
__
Complexity:
545
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
31
HydrogenBondAcceptorCount:
8
HydrogenBondDonorCount:
1
RotatableBondCount:
8
Xlogp3:
4.1
CatalogNumber: AB52188
ChemicalName: Tacrolimus
CasNumber: 104987-11-3
MolecularFormula: C44H69NO12
MolecularWeight: 804.0182
MdlNumber: MFCD00869853
Smiles: C=CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2
NscNumber: 758659
Complexity: 1480
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 14
HeavyAtomCount: 57
HydrogenBondAcceptorCount: 12
HydrogenBondDonorCount: 3
RotatableBondCount: 7
Xlogp3: 2.7
CatalogNumber:
AB52188
ChemicalName:
Tacrolimus
CasNumber:
104987-11-3
MolecularFormula:
C44H69NO12
MolecularWeight:
804.0182
MdlNumber:
MFCD00869853
Smiles:
C=CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2
NscNumber:
758659
Complexity:
1480
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
14
HeavyAtomCount:
57
HydrogenBondAcceptorCount:
12
HydrogenBondDonorCount:
3
RotatableBondCount:
7
Xlogp3:
2.7
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CCCCCCCCCC(=O)NC1C(OC(C(C1O)O)CO)Oc1c2cc3cc1Oc1ccc(cc1Cl)CC1C(=O)NC(C(=O)NC3C(=O)NC3C(=O)NC(C(c4ccc(O2)c(Cl)c4)OC2OC(CO)C(C(C2NC(=O)C)O)O)C(=O)NC(c2c(-c4cc3ccc4O)c(cc(c2)O)OC2OC(CO)C(C(C2O)O)O)C(=O)O)c2cc(O)cc(c2)Oc2cc(C(C(=O)N1)N)ccc2O
NscNumber: __
Complexity: 3920
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: 0.5
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CCCCCCCCCC(=O)NC1C(OC(C(C1O)O)CO)Oc1c2cc3cc1Oc1ccc(cc1Cl)CC1C(=O)NC(C(=O)NC3C(=O)NC3C(=O)NC(C(c4ccc(O2)c(Cl)c4)OC2OC(CO)C(C(C2NC(=O)C)O)O)C(=O)NC(c2c(-c4cc3ccc4O)c(cc(c2)O)OC2OC(CO)C(C(C2O)O)O)C(=O)O)c2cc(O)cc(c2)Oc2cc(C(C(=O)N1)N)ccc2O
NscNumber:
__
Complexity:
3920
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
0.5