General Information of the Compound
Compound ID
CP0966489
Compound Name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-[[(1S,2R)-1-[[(1S)-1-[[(1S,2R)-1-[[(3S,6S,9S,12R,27R,30S,33S,36S)-27-[[(1S,2R)-1-[[2-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-(2-amino-2-oxo-ethyl)-9-(carboxymethyl)-30-(1H-indol-3-ylmethyl)-33-methyl-6-[(1S)-1-methylpropyl]-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid
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Formula
C156H248N56O44S3
Molecular Weight
3708.249
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
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InChI
InChI=1S/C156H248N56O44S3/c1-13-76(5)119(146(251)195-97(37-26-51-179-156(169)170)150(255)211-52-28-39-108(211)143(248)206-118(75(3)4)144(249)182-64-112(221)189-91(34-23-48-176-153(163)164)130(235)196-98(124(160)229)55-83-29-16-15-17-30-83)205-113(222)66-181-128(233)90(33-22-47-175-152(161)162)188-111(220)65-183-145(250)121(80(9)215)208-141(246)106-70-259-72-115(224)174-46-21-20-45-173-114(223)71-258-69-105(140(245)200-102(60-117(227)228)138(243)207-120(77(6)14-2)147(252)201-103(59-110(159)219)151(256)212-53-27-38-107(212)142(247)187-79(8)126(231)197-99(135(240)203-106)56-84-61-180-89-32-19-18-31-87(84)89)204-149(254)123(82(11)217)209-133(238)93(36-25-50-178-155(167)168)194-148(253)122(81(10)216)210-134(239)95(41-43-116(225)226)191-132(237)96(44-54-257-12)193-139(244)104(68-214)202-137(242)101(58-86-63-172-74-185-86)199-131(236)94(40-42-109(158)218)192-136(241)100(57-85-62-171-73-184-85)198-125(230)78(7)186-129(234)92(35-24-49-177-154(165)166)190-127(232)88(157)67-213/h15-19,29-32,61-63,73-82,88,90-108,118-123,180,213-217H,13-14,20-28,33-60,64-72,157H2,1-12H3,(H2,158,218)(H2,159,219)(H2,160,229)(H,171,184)(H,172,185)(H,173,223)(H,174,224)(H,181,233)(H,182,249)(H,183,250)(H,186,234)(H,187,247)(H,188,220)(H,189,221)(H,190,232)(H,191,237)(H,192,241)(H,193,244)(H,194,253)(H,195,251)(H,196,235)(H,197,231)(H,198,230)(H,199,236)(H,200,245)(H,201,252)(H,202,242)(H,203,240)(H,204,254)(H,205,222)(H,206,248)(H,207,243)(H,208,246)(H,209,238)(H,210,239)(H,225,226)(H,227,228)(H4,161,162,175)(H4,163,164,176)(H4,165,166,177)(H4,167,168,178)(H4,169,170,179)/t76-,77-,78-,79-,80+,81+,82+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,118-,119-,120-,121-,122-,123-/m0/s1
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InChIKey
WMEHEUDQYHBJHM-WDMLACRYSA-N
Physicochemical Property
logP
-20.89465
Rotatable Bonds
97
Heavy Atom Count
259
Polar Areas
1627.31
Hydrogen Bond Donor Count
59
Hydrogen Bond Acceptor Count
53
Complexity
259

"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).

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ChEMBL ID
CHEMBL4783313
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
Protein ID: PT04992, Prolactin-releasing peptide receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 40 nM
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