Name: C 21
Rating: 5 (10 reviews)

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HIT ID:HIT218852061
Cas No:1229236-78-5
常用名:C 21
IUPAC:(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-(2-{2-[(2S)-6-amino-2-{2-[(2S)-2-{2-[(2S)-6-amino-2-(2-{2-[(2S)-6-amino-2-{2-[(2S)-5-(2-chloroethanimidamido)-2-{2-[(2S)-2-acetamido-3-hydroxypropanamido]acetamido}pentanamido]acetamido}hexanamido]acetamido}acetamido)hexanamido]acetamido}-4-methylpentanamido]acetamido}hexanamido]acetamido}acetamido)propanamido]hexanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]hexanamido]-3-methylbutanoic acid
IUPAC:(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-(2-{2-[(2S)-6-amino-2-{2-[(2S)-2-{2-[(2S)-6-amino-2-(2-{2-[(2S)-6-amino-2-{2-[(2S)-5-(2-chloroethanimidamido)-2-{2-[(2S)-2-acetamido-3-hydroxypropanamido]acetamido}pentanamido]acetamido}hexanamido]acetamido}acetamido)hexanamido]acetamido}-4-methylpentanamido]acetamido}hexanamido]acetamido}acetamido)propanamido]hexanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]hexanamido]-3-methylbutanoic acid
InChI key:OANJWIVLLOAGEG-CQSMXCMYSA-N

分子式:C90H161ClN36O24
分子量:2166.96
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)CCl)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(O)=O
SMILES:CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)CCl)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(O)=O

Selective protein arginine methyltransferase 1 (PRMT1) inhibitor (IC50 = 1.8 μM). Exhibits five-fold selectivity for PRMT1 over PRMT6 and >250-fold selectivity over PRMT3 and CARM1.

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