General Information of the Compound
| Compound ID |
CP0845565
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| Compound Name |
BNP-2
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| Formula |
C150H250N52O43S2
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| Molecular Weight |
3534.105
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H]1Cc2ccc(cc2)/N=N/c2nc[nH]c2C[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O
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| InChI |
InChI=1S/C150H250N52O43S2/c1-14-79(10)117(143(241)195-106(73-208)139(237)194-105(72-207)138(236)193-104(71-206)137(235)192-103(70-205)124(222)171-65-110(212)176-96(57-75(2)3)121(219)169-64-111(213)177-99-60-82-39-41-83(42-40-82)200-201-119-95(173-74-174-119)61-101(146(244)245)191-129(227)90(36-26-52-166-149(160)161)180-128(226)89(35-25-51-165-148(158)159)182-134(232)97(58-76(4)5)189-142(240)116(78(8)9)197-131(229)88(181-135(99)233)33-20-23-49-153)199-132(230)91(37-27-53-167-150(162)163)183-136(234)100(62-114(216)217)188-130(228)93(45-55-246-12)184-126(224)86(31-18-21-47-151)179-125(223)85(34-24-50-164-147(156)157)175-109(211)63-170-122(220)98(59-81-29-16-15-17-30-81)190-144(242)118(80(11)209)196-113(215)67-172-123(221)102(69-204)178-112(214)66-168-120(218)92(43-44-108(155)210)187-141(239)115(77(6)7)198-133(231)94(46-56-247-13)185-127(225)87(32-19-22-48-152)186-140(238)107-38-28-54-202(107)145(243)84(154)68-203/h15-17,29-30,39-42,74-80,84-94,96-107,115-118,203-209H,14,18-28,31-38,43-73,151-154H2,1-13H3,(H2,155,210)(H,168,218)(H,169,219)(H,170,220)(H,171,222)(H,172,221)(H,173,174)(H,175,211)(H,176,212)(H,177,213)(H,178,214)(H,179,223)(H,180,226)(H,181,233)(H,182,232)(H,183,234)(H,184,224)(H,185,225)(H,186,238)(H,187,239)(H,188,228)(H,189,240)(H,190,242)(H,191,227)(H,192,235)(H,193,236)(H,194,237)(H,195,241)(H,196,215)(H,197,229)(H,198,231)(H,199,230)(H,216,217)(H,244,245)(H4,156,157,164)(H4,158,159,165)(H4,160,161,166)(H4,162,163,167)/b201-200+/t79-,80+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,115-,116-,117-,118-/m0/s1
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| InChIKey |
UHJMCUDWJGLROX-RROSKKRPSA-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