Name: SAH-SOS1A
Rating: 5 (10 reviews)

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HIT ID:HIT218852076
Cas No:1652561-87-9
常用名:SAH-SOS1A
IUPAC:(4S)-4-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S,5S,8S,11S,20S)-20-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-acetamidopentanamido]pentanamido]-3-phenylpropanamido]-3-phenylpropanamido]acetamido}-3-methylpentanamido]-8-(carbamoylmethyl)-5-[(1R)-1-hydroxyethyl]-11,20-dimethyl-2-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-en-11-yl]formamido}-4-methylpentanamido]hexanamido]-3-hydroxybutanamido]-4-{[(1S)-1-[({[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}methyl)carbamoyl]-3-carboxypropyl]carbamoyl}butanoic acid
IUPAC:(4S)-4-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S,5S,8S,11S,20S)-20-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-acetamidopentanamido]pentanamido]-3-phenylpropanamido]-3-phenylpropanamido]acetamido}-3-methylpentanamido]-8-(carbamoylmethyl)-5-[(1R)-1-hydroxyethyl]-11,20-dimethyl-2-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-en-11-yl]formamido}-4-methylpentanamido]hexanamido]-3-hydroxybutanamido]-4-{[(1S)-1-[({[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}methyl)carbamoyl]-3-carboxypropyl]carbamoyl}butanoic acid
InChI key:IVWNCFWBZZQNEM-MTMGHKARSA-N

分子式:C100H159N27O28
分子量:2187.533
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCCC=CCCC[C@](C)(NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(O)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)[C@@H](C)CC)[C@@H](C)O
SMILES:[H][C@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCCC=CCCC[C@](C)(NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(O)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)[C@@H](C)CC)[C@@H](C)O

KRas/son of sevenless 1 (SOS1) interaction inhibitor. Binds within nucleotide binding pocket of KRas (Kd values are 106 - 176 nM for wild type KRas and various KRas mutants). Inhibits nucleotide binding to KRas in a concentration dependent manner. Displays cytotoxicity in KRas-driven cancer cell lines and inhibits downstream ERK-MAPK signaling. Cell permeable.

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