Name: CBP-1018
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT219200909
Cas No:2923068-30-6
常用名:CBP-1018
IUPAC:(2S)-2-({[(1S)-5-[({[4-({[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1R)-1-{[(1S)-5-[(4S)-4-[(4-{[(2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]-1-carbamoylpentyl]carbamoyl}-2-{[1-(5-{[(1S)-1-{[(1S)-4-(carbamoylamino)-1-({4-[({[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl](methyl)carbamoyl}oxy)methyl]phenyl}carbamoyl)butyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}ethyl]carbamoyl}pentyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}methyl)phenyl]methyl}carbamoyl)amino]-1-carboxypentyl]carbamoyl}amino)pentanedioic acid
IUPAC:(2S)-2-({[(1S)-5-[({[4-({[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1R)-1-{[(1S)-5-[(4S)-4-[(4-{[(2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]-1-carbamoylpentyl]carbamoyl}-2-{[1-(5-{[(1S)-1-{[(1S)-4-(carbamoylamino)-1-({4-[({[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl](methyl)carbamoyl}oxy)methyl]phenyl}carbamoyl)butyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}ethyl]carbamoyl}pentyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}methyl)phenyl]methyl}carbamoyl)amino]-1-carboxypentyl]carbamoyl}amino)pentanedioic acid
InChI key:AIUTZMZRGHJDBD-KMSGGSMTSA-N

分子式:C132H192N30O38S
分子量:2839.22
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc3ccc(CNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)cc3)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c3ccc(NCc4c[nH]c5nc(N)nc(=O)c5n4)cc3)C(O)=O)C(N)=O)C2=O)C(C)C)cc1)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1
SMILES:[H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc3ccc(CNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)cc3)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c3ccc(NCc4c[nH]c5nc(N)nc(=O)c5n4)cc3)C(O)=O)C(N)=O)C2=O)C(C)C)cc1)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1

CBP-1018 是一种 PDC (肽药物偶联物)，其由 FRα/TRPV6 双靶向性配体通过连接子偶联 Monomethylauristatin E 制成，具有在乳腺癌领域进行研究的潜力。

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