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C-1027

AlkaPlorer ID: AK011141

Synonym: 'C11438', 'CHEBI:68320', 'C-1027'

IUPAC Name: [(1R,7S,12R,20R)-7-amino-4-chloro-20-[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3(25),4,6(24),13(23),16,18-hexaen-14,21-diyn-12-yl] 7-methoxy-2-methylidene-3-oxo-4H-1,4-benzoxazine-5-carboxylate

Structure

SMILES: C=C1OC2=C(NC1=O)C(C(=O)O[C@H]1COC(=O)C[C@H](N)C3=CC(O)=C(O[C@@H]4C#C/C=C/1C#CC1=CC=C[C@@]14O[C@@H]1OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]1O)C(Cl)=C3)=CC(OC)=C2

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InChI: InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/b22-9+/t28-,31-,32+,35-,36+,38-,41-,43+/m0/s1

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InChIKey: DGGZCXUXASNDAC-QQNGCVSVSA-N

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Properties Information

Molecule Weight: 844.2700000000001

TPSA？: 217.79999999999995

MolLogP？: 2.8038000000000007

Number of H-Donors: 5

Number of H-Acceptors: 15

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Cellular tumor antigen p53 Activity nan None 10.1073/pnas.0708274104
Homo sapiens HCT-116 Ratio IC50 1.1 None 10.1073/pnas.0708274104
Homo sapiens Serine/threonine-protein kinase Chk1 Activity nan None 10.1073/pnas.0708274104
Homo sapiens Serine/threonine-protein kinase Chk2 Activity nan None 10.1073/pnas.0708274104
None Unchecked Activity 1.0 % 10.1073/pnas.0708274104
None Unchecked Activity 13.0 % 10.1073/pnas.0708274104
None Unchecked Activity 20.0 % 10.1073/pnas.0708274104
None Unchecked Activity 30.0 % 10.1073/pnas.0708274104
None Unchecked Activity nan None 10.1073/pnas.0708274104

Metabolism Information