General Information of the Compound
| Compound ID |
CP0540254
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| Compound Name |
(3-(Ser-Thi-Gly-Hyp-Pro-Arg-D-Arg-H),-8-methyl-4-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazepin-5-yl)-acetyl-(Arg-OH)
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| Structure |
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| Formula |
C52H79N19O13S2
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| Molecular Weight |
1242.458
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| Canonical SMILES |
Cc1ccc2N(CC(=O)N[C@H](CCCNC(N)=N)C(O)=O)C(=O)C(CSc2c1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1CC(O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCNC(N)=N
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| InChI |
InChI=1S/C52H79N19O13S2/c1-27-12-13-36-39(19-27)86-26-35(47(81)71(36)24-41(75)64-32(49(83)84)10-4-16-62-52(58)59)68-44(78)34(25-72)67-43(77)33(21-29-7-6-18-85-29)65-40(74)22-63-45(79)38-20-28(73)23-70(38)48(82)37-11-5-17-69(37)46(80)31(9-3-15-61-51(56)57)66-42(76)30(53)8-2-14-60-50(54)55/h6-7,12-13,18-19,28,30-35,37-38,72-73H,2-5,8-11,14-17,20-26,53H2,1H3,(H,63,79)(H,64,75)(H,65,74)(H,66,76)(H,67,77)(H,68,78)(H,83,84)(H4,54,55,60)(H4,56,57,61)(H4,58,59,62)/t28?,30-,31+,32-,33+,34+,35?,37+,38+/m1/s1
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| InChIKey |
DNDDMQTWFHNCBQ-LSSGTOKWSA-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