BETd-246 | CAS 2140289-17-2 | AnyMole

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HIT212669457

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HIT212669457

HIT ID:HIT212669457
Cas No:2140289-17-2
常用名:BETd-246
IUPAC:4-[(3-cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-{2-[2-(3-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]amino}propoxy)ethoxy]ethoxy}propyl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
IUPAC:4-[(3-cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-{2-[2-(3-{[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]amino}propoxy)ethoxy]ethoxy}propyl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
InChI key:XEJMFVWHCPNMRS-UHFFFAOYSA-N

分子式:C48H55N11O10
分子量:946.035
氢键供体数 (HBD):5
氢键受体数 (HBA):15
LogP:2.7843976
SMILES:CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NCCCOCCOCCOCCCNc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12)C1CC1
SMILES:CCn1nc(cc1Nc1nc(nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(=O)NCCCOCCOCCOCCCNc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12)C1CC1

BETd-246 is an inhibitor of second-generation and PROTAC-based BET bromodomain (BRD), show antitumor activity.

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