Compound ID | 1375

Update compound information

SPR946

Class: Polymyxin E analogue

Spectrum of activity: Gram-negative
Institute where first reported: Spero Therapeutics Inc.
Year first mentioned: 2019
Highest developmental phase: Preclinical
Chemical structure(s):
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Molecular weight: 1042.28
Iso. SMILES: O=C1N[C@H](C(N[C@H](C(C)C)C(N[C@@H](CC(C)C)C(=O)N[C@H](C(N[C@H](C(N[C@H](C(NCC[C@@H]1NC([C@H](CN)NC([C@H]([C@H](O)C)NC(C[C@@H](CN)CC(C)C)=O)=O)=O)=O)[C@@H](C)O)=O)CCN)=O)CCN)=O)=O)CCN
InChI Key: ITPWQODENBPEDJ-FXPCALDCSA-N
Can. SMILES: CC(C)C[C@@H](CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CCN)NC1=O)CN
InChI: InChI=1S/C46H87N15O12/c1-22(2)17-27(20-50)19-34(64)59-37(26(8)63)46(73)58-33(21-51)43(70)56-31-12-16-52-44(71)36(25(7)62)61-41(68)30(11-15-49)53-38(65)28(9-13-47)55-42(69)32(18-23(3)4)57-45(72)35(24(5)6)60-40(67)29(10-14-48)54-39(31)66/h22-33,35-37,62-63H,9-21,47-51H2,1-8H3,(H,52,71)(H,53,65)(H,54,66)(H,55,69)(H,56,70)(H,57,72)(H,58,73)(H,59,64)(H,60,67)(H,61,68)/t25-,26-,27+,28+,29+,30+,31+,32+,33+,35-,36+,37+/m1/s1
External links:
Citations:
  • https://aac.asm.org/content/63/10/e00935-19

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