General Information of the Compound
| Compound ID |
CP0462478
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| Compound Name |
N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]adamantane-1-carboxamide
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| Synonyms |
Ada-RYYRIK-NH2
CHEMBL256687
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| Structure |
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| Formula |
C53H82N14O8
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| Molecular Weight |
1043.329
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C53H82N14O8/c1-3-31(2)43(49(74)62-38(44(55)69)13-7-8-20-54)67-46(71)39(14-9-21-60-51(56)57)63-47(72)42(27-33-16-18-37(68)19-17-33)65-48(73)41(26-32-11-5-4-6-12-32)64-45(70)40(15-10-22-61-52(58)59)66-50(75)53-28-34-23-35(29-53)25-36(24-34)30-53/h4-6,11-12,16-19,31,34-36,38-43,68H,3,7-10,13-15,20-30,54H2,1-2H3,(H2,55,69)(H,62,74)(H,63,72)(H,64,70)(H,65,73)(H,66,75)(H,67,71)(H4,56,57,60)(H4,58,59,61)/t31-,34?,35?,36?,38-,39-,40-,41-,42-,43-,53?/m0/s1
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| InChIKey |
CHQPBFJDZBBZJD-OGHQQVQQSA-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
Clinical Information about the Compound