General Information of the Compound
| Compound ID |
CP0477928
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)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]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-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]pentanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C139H222N46O30S2
|
||||||||||||||||||
| Molecular Weight |
3081.731
|
||||||||||||||||||
| 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](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(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)NC(CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C139H222N46O30S2/c1-75(2)65-98(174-125(206)104(72-187)180-130(211)109(76(3)4)183-129(210)108-38-23-63-184(108)131(212)89(144)27-9-13-53-140)119(200)179-103(71-186)124(205)176-99(67-79-40-47-85(188)48-41-79)120(201)169-91(32-18-58-159-135(147)148)113(194)165-78(6)111(192)164-77(5)110(191)157-56-16-12-31-97(133(214)215)173-126(207)105-73-216-217-74-106(182-123(204)102(70-82-39-46-83-25-7-8-26-84(83)66-82)175-117(198)92(33-19-59-160-136(149)150)166-112(193)88(143)28-17-57-158-134(145)146)127(208)177-100(68-80-42-49-86(189)50-43-80)121(202)170-93(34-20-60-161-137(151)152)114(195)167-90(29-10-14-54-141)116(197)172-96(30-11-15-55-142)132(213)185-64-24-37-107(185)128(209)178-101(69-81-44-51-87(190)52-45-81)122(203)171-94(35-21-61-162-138(153)154)115(196)168-95(118(199)181-105)36-22-62-163-139(155)156/h7-8,25-26,39-52,66,75-78,88-109,186-190H,9-24,27-38,53-65,67-74,140-144H2,1-6H3,(H,157,191)(H,164,192)(H,165,194)(H,166,193)(H,167,195)(H,168,196)(H,169,201)(H,170,202)(H,171,203)(H,172,197)(H,173,207)(H,174,206)(H,175,198)(H,176,205)(H,177,208)(H,178,209)(H,179,200)(H,180,211)(H,181,199)(H,182,204)(H,183,210)(H,214,215)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,78-,88-,89-,90-,91-,92-,93-,94?,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SXOLPPSQEQVALV-DPZQOTSASA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound