General Information of the Compound
| Compound ID |
CP0533275
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[4-[2-[[6-[[1,5-bis[[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,5-dioxopentan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C103H142N26O24
|
||||||||||||||||||
| Molecular Weight |
2128.427
|
||||||||||||||||||
| Canonical SMILES |
CN1[C@H](CCCNC(=O)CNC(=O)CC(CC(=O)NCC(=O)NCCC[C@H]2N(C)C(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCN=C(N)N)NC2=O)NC(=O)CCCCCNC(=O)CN2CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C103H142N26O24/c1-124-81(98(150)120-75(18-10-38-111-102(104)105)96(148)122-77(52-66-23-29-68-14-5-7-16-70(68)48-66)94(146)115-58-88(137)118-79(100(124)152)50-64-25-31-73(130)32-26-64)20-12-36-108-86(135)56-113-84(133)54-72(117-83(132)22-4-3-9-35-110-90(139)60-126-40-42-127(61-91(140)141)44-46-129(63-93(144)145)47-45-128(43-41-126)62-92(142)143)55-85(134)114-57-87(136)109-37-13-21-82-99(151)121-76(19-11-39-112-103(106)107)97(149)123-78(53-67-24-30-69-15-6-8-17-71(69)49-67)95(147)116-59-89(138)119-80(101(153)125(82)2)51-65-27-33-74(131)34-28-65/h5-8,14-17,23-34,48-49,72,75-82,130-131H,3-4,9-13,18-22,35-47,50-63H2,1-2H3,(H,108,135)(H,109,136)(H,110,139)(H,113,133)(H,114,134)(H,115,146)(H,116,147)(H,117,132)(H,118,137)(H,119,138)(H,120,150)(H,121,151)(H,122,148)(H,123,149)(H,140,141)(H,142,143)(H,144,145)(H4,104,105,111)(H4,106,107,112)/t75-,76-,77-,78-,79+,80+,81+,82+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CZZNOVXIVNEEKN-ZJMCIECFSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
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