N-[(5-tert-Butyl-1H-pyrazol-3-yl)methyl]-N'-(4-chloro-3-fluorophenyl)ethanediamide | 1226788-45-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: N-[(5-tert-Butyl-1H-pyrazol-3-yl)methyl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
• 英文别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N'-(4-chloro-3-fluorophenyl)oxamide
• CAS: 1226788-45-9
• 化学式: C₁₆H₁₈ClFN₄O₂
• 分子量: 352.796
• InChiKey: XTTNJIUZASCMJO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  86.9
• 氢给体数：
  3
• 氢受体数：
  4

文献信息

• SMALL MOLECULE CD4 MIMETICS AND USES THEREOF
  申请人：Sodroski Joseph

  公开号：US20120122834A1

  公开（公告）日：2012-05-17

  The invention provides for compounds of formula I: wherein Z is absent or (CR A R B ) n W; each RA and RB is independently (i) H, alkyl, alkenyl, alkynyl, cycloalkyl, heterocycloalkyl, aryl, heteroaryl, aralkyl, heteroaralkyl, haloalkyl, each of which may be optionally substituted; (ii) OH, ORc, NH2, NHL, NR c R c , SH, S(O) m R c ; or (iii) R A and R B together form C(O); W is absent, C(O), C(O)O, C(O)NR c R c , O, S(O) m , or NR c R c ; Y is an optionally substituted heterocyclic, optionally substituted heteroaryl, optionally substituted cycloalkyl, optionally substituted aryl, or NR X R Y ; wherein R x and R y are each independently H, alkyl or aryl; X 1 is selected from the group consisting of halogen, methyl, and hydroxyl; X2 is a halogen; each R c is independently alkyl, cycloalkyl, heterocycloalkyl, aryl, heteroaryl, aralkyl, or heteroaralkyl, each of which may be optionally substituted; m is O, 1, or 2; and n is 1, 2, 3, 4, 5, or 6; and pharmaceutically acceptable salts thereof.

  本发明提供了公式I的化合物：其中Z不存在或为（CRARB）nW;每个RA和RB都是独立的（i）H，烷基，烯基，炔基，环烷基，杂环烷基，芳基，杂芳基，芳基烷基，杂芳基烷基，卤代烷基，每个都可以选择性地取代;（ii）OH，ORc，NH2，NHL，NRcRc，SH，S（O）mRc;或（iii）RA和RB共同形成C（O）;W不存在，C（O），C（O）O，C（O）NRcRc，O，S（O）m或NRcRc;Y是可选取代的杂环，可选取代的杂芳基，可选取代的环烷基，可选取代的芳基或NRXRY;其中Rx和Ry各自独立地为H，烷基或芳基;X1选自卤素，甲基和羟基的群;X2是卤素;每个Rc都是独立的烷基，环烷基，杂环烷基，芳基，杂芳基，芳基烷基或杂芳基烷基，每个都可以选择性地取代;m为O，1或2;n为1,2,3,4,5或6;以及其药学上可接受的盐。
• US9776963B2
  申请人：——

  公开号：US9776963B2

  公开（公告）日：2017-10-03
• [EN] SMALL MOLECULE CD4 MIMETICS AND USES THEREOF<br/>[FR] MIMÉTIQUES CD4 À PETITE MOLÉCULE ET LEURS UTILISATIONS
  申请人：DANA FARBER CANCER INST INC

  公开号：WO2010053583A2

  公开（公告）日：2010-05-14

  The invention provides for compounds of formula I: wherein Z is absent or (CRARB)nW; each RA and RB is independently (i) H, alkyl, alkenyl, alkynyl, cycloalkyl, heterocycloalkyl, aryl, heteroaryl, aralkyl, heteroaralkyl, haloalkyl, each of which may be optionally substituted; (ii) OH, ORc, NH2, NHRc, NRcRc, SH, S(O)mRc; or (iii) RA and RB together form C(O); W is absent, C(O), C(O)O, C(O)NRcRc, O, S(O)m, or NRcRc; Y is an optionally substituted heterocyclic, optionally substituted heteroaryl, optionally substituted cycloalkyl, optionally substituted aryl, or NRXRY; wherein Rx and Ry are each independenly H, alkyl or aryl; X1 is selected from the group consisting of halogen, methyl, and hydroxyl; X2 is a halogen; each Rc is independently alkyl, cycloalkyl, heterocycloalkyl, aryl, heteroaryl, aralkyl, or heteroaralkyl, each of which may be optionally substituted; m is O, 1, or 2; and n is 1, 2, 3, 4, 5, or 6; and pharmaceutically acceptable salts thereof.