General Information of the Compound
| Compound ID |
CP0376808
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| Compound Name |
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[4-[[[4-[[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]benzenesulfonate
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| Structure |
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| Formula |
C67H78N10O13S2
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| Molecular Weight |
1295.552
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| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6C)cc5)c5ccccc45)nn3)c3ccc(cc3oc2c1)=[N+](CC)CC
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| InChI |
InChI=1S/C67H78N10O13S2/c1-6-74(7-2)50-24-27-55-60(41-50)90-61-42-51(75(8-3)9-4)25-28-56(61)65(55)57-29-26-52(43-62(57)92(84,85)86)91(82,83)69-32-35-87-37-39-89-40-38-88-36-34-76-45-49(72-73-76)44-68-63(78)30-31-64(79)71-58-18-14-33-77(59-19-13-12-17-54(58)59)67(81)47-20-22-48(23-21-47)70-66(80)53-16-11-10-15-46(53)5/h10-13,15-17,19-29,41-43,45,58,69H,6-9,14,18,30-40,44H2,1-5H3,(H3-,68,70,71,78,79,80,81,84,85,86)
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| InChIKey |
LPWMDCCFNBHCFI-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: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor