General Information of the Compound
| Compound ID |
CP0964227
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| Compound Name |
(2S)-2-[[2-[(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]-3-phenylpropanoic acid
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| Formula |
C49H65N11O9
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| Molecular Weight |
952.127
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
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| InChI |
InChI=1S/C49H65N11O9/c1-5-28(4)42(59-44(64)36(22-30-17-19-31(61)20-18-30)56-45(65)41(27(2)3)58-43(63)34(50)15-11-21-53-49(51)52)46(66)57-37-24-33-32-14-9-10-16-35(32)54-39(33)25-60(47(37)67)26-40(62)55-38(48(68)69)23-29-12-7-6-8-13-29/h6-10,12-14,16-20,27-28,34,36-38,41-42,54,61H,5,11,15,21-26,50H2,1-4H3,(H,55,62)(H,56,65)(H,57,66)(H,58,63)(H,59,64)(H,68,69)(H4,51,52,53)/t28-,34-,36-,37-,38-,41-,42-/m0/s1
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| InChIKey |
XCUBLKYPOKUFNZ-MJNIQHBBSA-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: PT01197, Type-1 angiotensin II receptor
Protein ID: PT01553, Type-2 angiotensin II receptor