Name: RAS/RAS-RAF-IN-1
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT214321249
Cas No:2447039-81-6
常用名:RAS/RAS-RAF-IN-1
IUPAC:(2S)-N-[(8S,14S)-22-(1-cyano-1-methylethyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,20,28-triazapentacyclo[18.5.2.1^{2,6}.1^{10,14}.0^{23,27}]nonacosa-1(25),2,4,6(29),21,23,26-heptaen-8-yl]-3-methyl-2-{N-methyl-1-[(3S)-1-(prop-2-enoyl)pyrrolidin-3-yl]formamido}butanamide
IUPAC:(2S)-N-[(8S,14S)-22-(1-cyano-1-methylethyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,20,28-triazapentacyclo[18.5.2.1^{2,6}.1^{10,14}.0^{23,27}]nonacosa-1(25),2,4,6(29),21,23,26-heptaen-8-yl]-3-methyl-2-{N-methyl-1-[(3S)-1-(prop-2-enoyl)pyrrolidin-3-yl]formamido}butanamide
InChI key:RCXSKUOUWMZVFF-NXCZKTMTSA-N

分子式:C45H57N7O7
分子量:807.993
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCN(N1)C(=O)[C@H](Cc1cc(O)cc(c1)-c1ccc3c(cn(CC(C)(C)COC2=O)c3c1)C(C)(C)C#N)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C
SMILES:[H][C@@]12CCCN(N1)C(=O)[C@H](Cc1cc(O)cc(c1)-c1ccc3c(cn(CC(C)(C)COC2=O)c3c1)C(C)(C)C#N)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C

RAS/RAS-RAF-IN-1 is a potent RAS and RAS-RAF inhibitor. RAS/RAS-RAF-IN-1 has a KD of 5.0 μμ-15 μμ for cyclophilin A (CYPA) binding affinity. RAS/RAS-RAF-IN-1 has antitumor activity[1].

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