General Information of the Compound
| Compound ID |
CP0438399
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| Compound Name |
5-[[(2R)-3-[[(2R)-2-[[4-carboxy-4-[5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoylamino]butanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-[5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoylamino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C74H90Cl4N12O16S4
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| Molecular Weight |
1673.682
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| Canonical SMILES |
OC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CCC(NC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl)C(O)=O)C(=O)NCC(O)=O)NC(=O)CCC(NC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl)C(O)=O
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| InChI |
InChI=1S/C74H90Cl4N12O16S4/c75-49-31-45(35-85-41-107-39-61(85)71(101)89-27-25-87(47-17-18-47)57-11-3-5-13-59(57)89)51(77)29-43(49)9-1-7-15-63(91)81-53(73(103)104)21-23-65(93)83-55(69(99)79-33-67(95)96)37-109-110-38-56(70(100)80-34-68(97)98)84-66(94)24-22-54(74(105)106)82-64(92)16-8-2-10-44-30-52(78)46(32-50(44)76)36-86-42-108-40-62(86)72(102)90-28-26-88(48-19-20-48)58-12-4-6-14-60(58)90/h3-6,11-14,29-32,47-48,53-56,61-62H,1-2,7-10,15-28,33-42H2,(H,79,99)(H,80,100)(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,95,96)(H,97,98)(H,103,104)(H,105,106)/t53?,54?,55-,56-,61-,62-/m0/s1
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| InChIKey |
RADMLKGKPMWXFJ-ZNGCQIMJSA-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