Name: P-gp modulator 1
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212666393
Cas No:2249749-39-9
常用名:P-gp modulator 1
IUPAC:tert-butyl N-(5-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]carbamoyl}pentyl)carbamate
IUPAC:tert-butyl N-(5-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]carbamoyl}pentyl)carbamate
InChI key:VDINNMXEKZJEKS-OVMOOWNWSA-N

分子式:C41H72N2O6
分子量:689.035
氢键供体数 (HBD):4
氢键受体数 (HBA):5
LogP:6.2479463
SMILES:[H][C@@]12[C@H](CC[C@@]1(C)[C@]1(C)CC[C@@]3([H])C(C)(C)[C@H](CC[C@]3(C)[C@@]1([H])C[C@H]2O)NC(=O)CCCCCNC(=O)OC(C)(C)C)[C@]1(C)CC[C@@H](O1)C(C)(C)O
SMILES:[H][C@@]12[C@H](CC[C@@]1(C)[C@]1(C)CC[C@@]3([H])C(C)(C)[C@H](CC[C@]3(C)[C@@]1([H])C[C@H]2O)NC(=O)CCCCCNC(=O)OC(C)(C)C)[C@]1(C)CC[C@@H](O1)C(C)(C)O

P-gp modulator 1 is a high affinity and orally available P-glycoprotein (Pgp) modulator

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