Name: TLR7/8 agonist 12-PAB-(PEG4-Me)-Cit-Val-PEG2-amide-C2-MC
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HIT ID:HIT220772193
Cas No:3080930-77-1
常用名:TLR7/8 agonist 12-PAB-(PEG4-Me)-Cit-Val-PEG2-amide-C2-MC
常用名:TLR7/8 agonist 12-PAB-(PEG4-Me)-Cit-Val-PEG2-amide-C2-MC
IUPAC:{4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[3-(2-{2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]ethoxy}ethoxy)propanamido]-3-methylbutanamido]pentanamido]-2-[(2,5,8,11-tetraoxatridecan-13-yl)carbamoyl]phenyl}methyl N-({3-[(2-amino-4-{[(3S)-1-hydroxyhexan-3-yl]amino}-5H-pyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl}methyl)-N-[(3S)-oxolan-3-yl]carbamate
IUPAC:{4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[3-(2-{2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]ethoxy}ethoxy)propanamido]-3-methylbutanamido]pentanamido]-2-[(2,5,8,11-tetraoxatridecan-13-yl)carbamoyl]phenyl}methyl N-({3-[(2-amino-4-{[(3S)-1-hydroxyhexan-3-yl]amino}-5H-pyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl}methyl)-N-[(3S)-oxolan-3-yl]carbamate
InChI key:InChIKey=IESGHZDNRUESQV-NZWISAKLSA-N

分子式:C72H102N14O19
分子量:1467.687
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN([C@H]4CCOC4)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)C(C)C)cc4C(=O)NCCOCCOCCOCCOC)ccc3OC)c12
SMILES:CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN([C@H]4CCOC4)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)C(C)C)cc4C(=O)NCCOCCOCCOCCOC)ccc3OC)c12

TLR7/8 agonist 12-PAB-(PEG4-Me)-Cit-Val-PEG2-amide-C2-MC (compound LIV1-IMC (12) linker-payload) 是用于合成抗体-药物结合物 (ADC) 的一种连接子-有效载荷结合物。该结构包含 TLR7/8 agonist (ADC payload) 和 linker。

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