General Information of the Compound
| Compound ID |
CP0376809
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| Compound Name |
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[4-[[[4-oxo-4-[[1-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]butanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid
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| Structure |
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| Formula |
C66H63N9O12S
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| Molecular Weight |
1206.348
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| Canonical SMILES |
OC(=O)c1cc(NC(=S)NCCOCCOCCOCCn2cc(CNC(=O)CCC(=O)NC3CCCN(C(=O)c4ccc(NC(=O)c5ccccc5-c5ccccc5)cc4)c4ccccc34)nn2)ccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12
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| InChI |
InChI=1S/C66H63N9O12S/c76-47-21-24-53-58(38-47)87-59-39-48(77)22-25-54(59)62(53)50-23-20-45(37-55(50)65(82)83)70-66(88)67-28-31-84-33-35-86-36-34-85-32-30-74-41-46(72-73-74)40-68-60(78)26-27-61(79)71-56-14-8-29-75(57-15-7-6-13-52(56)57)64(81)43-16-18-44(19-17-43)69-63(80)51-12-5-4-11-49(51)42-9-2-1-3-10-42/h1-7,9-13,15-25,37-39,41,56,76H,8,14,26-36,40H2,(H,68,78)(H,69,80)(H,71,79)(H,82,83)(H2,67,70,88)
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| InChIKey |
BHGIBKQRMXLQED-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