Name: 187-1, N-WASP inhibitor
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218852036
Cas No:380488-27-7
常用名:187-1, N-WASP inhibitor
IUPAC:3-[(3S,6R,15R,18S,21S,24R,30S,33R,42R,45S,48S,51R)-18,45-bis(4-aminobutyl)-3,6,15,30,33,42-hexabenzyl-48-(2-carbamoylethyl)-2,5,8,14,17,20,23,29,32,35,41,44,47,50-tetradecaoxo-1,4,7,13,16,19,22,28,31,34,40,43,46,49-tetradecaazapentacyclo[49.3.0.0^{9,13}.0^{24,28}.0^{36,40}]tetrapentacontan-21-yl]propanamide
IUPAC:3-[(3S,6R,15R,18S,21S,24R,30S,33R,42R,45S,48S,51R)-18,45-bis(4-aminobutyl)-3,6,15,30,33,42-hexabenzyl-48-(2-carbamoylethyl)-2,5,8,14,17,20,23,29,32,35,41,44,47,50-tetradecaoxo-1,4,7,13,16,19,22,28,31,34,40,43,46,49-tetradecaazapentacyclo[49.3.0.0^{9,13}.0^{24,28}.0^{36,40}]tetrapentacontan-21-yl]propanamide
InChI key:PHTIQAVQWWOKNF-VFASBWANSA-N

分子式:C96H122N18O16
分子量:1784.142
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@]1([H])CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC2=O
SMILES:[H][C@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@]1([H])CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC2=O

Inhibits neural Wiskott-Aldrich syndrome protein (N-WASP) by stabilizing the autoinhibited state of the protein. Blocks phosphatidylinositol 4,5-bisphosphate (PIP2)-stimulated actin assembly (IC50 ~ 2 μM) but does not directly inhibit actin polymerization.

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