Name: MC-VC-PAB-Cyclohexanediamine-Thailanstatin A
Rating: 5 (10 reviews)

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HIT ID:HIT218851185
Cas No:1609108-96-4
常用名:MC-VC-PAB-Cyclohexanediamine-Thailanstatin A
常用名:MC-VC-PAB-Cyclohexanediamine-Thailanstatin A
IUPAC:(2S,3Z)-4-{[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-({[(1r,4r)-4-{[({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methoxy)carbonyl]amino}cyclohexyl]carbamoyl}methyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]carbamoyl}but-3-en-2-yl acetate
IUPAC:(2S,3Z)-4-{[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-({[(1r,4r)-4-{[({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methoxy)carbonyl]amino}cyclohexyl]carbamoyl}methyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]carbamoyl}but-3-en-2-yl acetate
InChI key:CKPPCPQHYNWMCT-BOIPEJDXSA-N

分子式:C63H91N9O16
分子量:1230.468
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N[C@H]2CC[C@@H](CC2)NC(=O)C[C@@H]2C[C@@]3(CO3)[C@H](O)[C@H](O2)\C=C\C(\C)=C\C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2C)NC(=O)\C=C/[C@H](C)OC(C)=O)cc1
SMILES:CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N[C@H]2CC[C@@H](CC2)NC(=O)C[C@@H]2C[C@@]3(CO3)[C@H](O)[C@H](O2)\C=C\C(\C)=C\C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2C)NC(=O)\C=C/[C@H](C)OC(C)=O)cc1

MC-VC-PAB-Cyclohexanediamine-Thailanstatin A 是一种药物-连接子偶联物，它结合了细胞毒素Thailanstatin A以及可切割的连接子(MC-vc-PAB)，用于抗体药物偶联物（ADC）的合成，属于剪接抑素类似物。

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