General Information of the Compound
| Compound ID |
CP0095286
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| Compound Name |
1-[4-(3-Ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo-[4,5-d]pyrimidin-5-yl)phenyl]-3-{4-[(4-methylpiperazin-1-yl)carbonyl]-phenyl}urea
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| Synonyms |
1-(4-(3-ethyl-7-morpholino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl)-3-(4-(4-methylpiperazine-1-carbonyl)phenyl)urea
1-[4-[3-Ethyl-7-(morpholin-4-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)carbonyl]phenyl]urea
1173204-81-3
ABP000110
AKOS022526182
BCP02609
BDBM50308767
C29H34N10O3
CHEMBL589258
DTXSID30657809
EX-A040
J-504117
MLS006010978
MolPort-022-902-305
PKI 402
PKI-402
PKI402
QC-7256
RL00651
SCHEMBL3401810
ZAXFYGBKZSQBIV-UHFFFAOYSA-N
ZINC49745945
s2739
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| Structure |
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| Formula |
C29H34N10O3
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| Molecular Weight |
570.658
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| Canonical SMILES |
CCn1nnc2c(nc(nc12)-c1ccc(NC(=O)Nc2ccc(cc2)C(=O)N2CCN(C)CC2)cc1)N1CCOCC1
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| InChI |
InChI=1S/C29H34N10O3/c1-3-39-27-24(34-35-39)26(37-16-18-42-19-17-37)32-25(33-27)20-4-8-22(9-5-20)30-29(41)31-23-10-6-21(7-11-23)28(40)38-14-12-36(2)13-15-38/h4-11H,3,12-19H2,1-2H3,(H2,30,31,41)
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| InChIKey |
ZAXFYGBKZSQBIV-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01045, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Protein ID: PT01029, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000225 | MDA-MB-361 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 8 nM
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Clinical Information about the Compound