General Information of the Compound
| Compound ID |
CP0900148
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| Compound Name |
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S,2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C165H265N45O48
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| Molecular Weight |
3647.202
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C165H265N45O48/c1-83(2)67-96(74-128(222)186-105(38-19-25-60-167)142(235)190-104(37-18-24-59-166)141(234)180-80-129(223)178-66-58-127(221)207-136(91(13)214)164(257)258)185-152(245)122(78-132(228)229)203-156(249)119(75-125(173)219)197-140(233)101-36-31-44-103(101)188-154(247)115(71-94-46-50-98(216)51-47-94)200-146(239)108(41-22-28-63-170)192-143(236)106(39-20-26-61-168)189-139(232)100-35-30-43-102(100)187-137(230)87(9)182-150(243)113(68-84(3)4)198-148(241)111(54-56-124(172)218)194-144(237)107(40-21-27-62-169)191-145(238)110(45-32-65-179-165(175)176)193-153(246)114(69-85(5)6)199-147(240)109(42-23-29-64-171)195-162(255)134(89(11)212)209-158(251)116(72-95-48-52-99(217)53-49-95)201-157(250)120(76-126(174)220)202-149(242)112(55-57-130(224)225)196-163(256)135(90(12)213)210-159(252)117(70-93-33-16-15-17-34-93)205-161(254)133(86(7)8)208-138(231)88(10)183-151(244)121(77-131(226)227)204-160(253)123(81-211)206-155(248)118(184-92(14)215)73-97-79-177-82-181-97/h15-17,33-34,46-53,79,82-91,96,100-123,133-136,211-214,216-217H,18-32,35-45,54-78,80-81,166-171H2,1-14H3,(H2,172,218)(H2,173,219)(H2,174,220)(H,177,181)(H,178,223)(H,180,234)(H,182,243)(H,183,244)(H,184,215)(H,185,245)(H,186,222)(H,187,230)(H,188,247)(H,189,232)(H,190,235)(H,191,238)(H,192,236)(H,193,246)(H,194,237)(H,195,255)(H,196,256)(H,197,233)(H,198,241)(H,199,240)(H,200,239)(H,201,250)(H,202,242)(H,203,249)(H,204,253)(H,205,254)(H,206,248)(H,207,221)(H,208,231)(H,209,251)(H,210,252)(H,224,225)(H,226,227)(H,228,229)(H,257,258)(H4,175,176,179)/t87-,88-,89+,90+,91+,96?,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,133-,134-,135-,136-/m0/s1
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| InChIKey |
DTFVPQNGVWFJGD-USMCVJNGSA-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
Protein ID: PT01361, Vasoactive intestinal polypeptide receptor 1
Protein ID: PT04077, Vasoactive intestinal polypeptide receptor 2