General Information of the Compound
| Compound ID |
CP0502146
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| Compound Name |
(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-bis[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-29-methyl-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C84H137N33O17S2
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| Molecular Weight |
1945.368
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
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| InChI |
InChI=1S/C84H137N33O17S2/c1-46-65(119)106-54(20-9-35-100-80(90)91)67(121)109-57(23-12-39-104-84(98)134)71(125)115-62(74(128)112-59(78(132)133)24-13-38-103-83(96)97)44-135-136-45-63(116-73(127)61(43-48-26-29-49-15-2-3-16-50(49)41-48)113-70(124)55(21-10-36-101-81(92)93)107-66(120)52(87)17-8-34-99-79(88)89)75(129)114-60(42-47-27-30-51(118)31-28-47)72(126)110-56(22-11-37-102-82(94)95)68(122)108-53(18-4-6-32-85)69(123)111-58(19-5-7-33-86)77(131)117-40-14-25-64(117)76(130)105-46/h2-3,15-16,26-31,41,46,52-64,118H,4-14,17-25,32-40,42-45,85-87H2,1H3,(H,105,130)(H,106,119)(H,107,120)(H,108,122)(H,109,121)(H,110,126)(H,111,123)(H,112,128)(H,113,124)(H,114,129)(H,115,125)(H,116,127)(H,132,133)(H4,88,89,99)(H4,90,91,100)(H4,92,93,101)(H4,94,95,102)(H4,96,97,103)(H3,98,104,134)/t46-,52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,62-,63-,64-/m0/s1
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| InChIKey |
HEAAQGOBUPQTOF-RVNNYHQLSA-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