General Information of the Compound
| Compound ID |
CP0415868
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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)-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]amino]hexanoic acid
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| Structure |
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| Formula |
C137H218N44O30S2
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| Molecular Weight |
3025.663
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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)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/C137H218N44O30S2/c1-75(2)63-97(170-124(203)104(72-184)177-128(207)109(76(3)4)179-127(206)107-36-21-61-180(107)129(208)88(142)25-7-11-51-138)118(197)176-103(71-183)123(202)172-98(65-77-38-45-84(185)46-39-77)119(198)167-94(34-20-60-161-137(153)154)117(196)175-102(70-182)112(191)155-54-14-10-29-96(131(210)211)169-110(189)83-69-108(188)89(30-16-56-157-133(145)146)162-113(192)92(32-18-58-159-135(149)150)165-121(200)100(67-79-42-49-86(187)50-43-79)174-126(205)106-35-22-62-181(106)130(209)95(28-9-13-53-140)168-115(194)90(27-8-12-52-139)164-114(193)93(33-19-59-160-136(151)152)166-120(199)99(66-78-40-47-85(186)48-41-78)173-125(204)105(74-213-212-73-83)178-122(201)101(68-80-37-44-81-23-5-6-24-82(81)64-80)171-116(195)91(31-17-57-158-134(147)148)163-111(190)87(141)26-15-55-156-132(143)144/h5-6,23-24,37-50,64,75-76,83,87-107,109,182-187H,7-22,25-36,51-63,65-74,138-142H2,1-4H3,(H,155,191)(H,162,192)(H,163,190)(H,164,193)(H,165,200)(H,166,199)(H,167,198)(H,168,194)(H,169,189)(H,170,203)(H,171,195)(H,172,202)(H,173,204)(H,174,205)(H,175,196)(H,176,197)(H,177,207)(H,178,201)(H,179,206)(H,210,211)(H4,143,144,156)(H4,145,146,157)(H4,147,148,158)(H4,149,150,159)(H4,151,152,160)(H4,153,154,161)/t83-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,109-/m0/s1
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| InChIKey |
SAKKOOBNDYQRTC-IMTNQCTCSA-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