General Information of the Compound
| Compound ID |
CP0548296
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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]-9,23,26-tris[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
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| Structure |
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| Formula |
C142H225N45O31S2
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| Molecular Weight |
3122.78
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1)C(O)=O
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| InChI |
InChI=1S/C142H225N45O31S2/c1-78(2)66-100(175-127(208)106(74-189)181-132(213)113(79(3)4)184-131(212)111-38-22-63-185(111)133(214)91(147)26-7-11-53-143)121(202)180-105(73-188)126(207)177-101(68-80-40-47-87(191)48-41-80)122(203)172-97(35-20-62-166-142(158)159)120(201)182-107(75-190)135(216)186-64-21-36-109(186)129(210)160-56-14-10-30-99(136(217)218)174-114(195)86-72-112(194)92(31-16-58-162-138(150)151)167-116(197)95(33-18-60-164-140(154)155)170-124(205)103(70-82-44-51-89(193)52-45-82)179-130(211)110-37-23-65-187(110)134(215)98(29-9-13-55-145)173-118(199)93(28-8-12-54-144)169-117(198)96(34-19-61-165-141(156)157)171-123(204)102(69-81-42-49-88(192)50-43-81)178-128(209)108(77-220-219-76-86)183-125(206)104(71-83-39-46-84-24-5-6-25-85(84)67-83)176-119(200)94(32-17-59-163-139(152)153)168-115(196)90(146)27-15-57-161-137(148)149/h5-6,24-25,39-52,67,78-79,86,90-111,113,188-193H,7-23,26-38,53-66,68-77,143-147H2,1-4H3,(H,160,210)(H,167,197)(H,168,196)(H,169,198)(H,170,205)(H,171,204)(H,172,203)(H,173,199)(H,174,195)(H,175,208)(H,176,200)(H,177,207)(H,178,209)(H,179,211)(H,180,202)(H,181,213)(H,182,201)(H,183,206)(H,184,212)(H,217,218)(H4,148,149,161)(H4,150,151,162)(H4,152,153,163)(H4,154,155,164)(H4,156,157,165)(H4,158,159,166)/t86-,90-,91-,92-,93-,94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,113-/m0/s1
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| InChIKey |
PLIAGBFGSWWMDH-CWYJJERCSA-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