ID: ALA1213080
PubChem CID: 49863339
Max Phase: Preclinical
Molecular Formula: C266H392N53Na9O118S8
Molecular Weight: 6485.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H]2[C@@H](O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@H]4[C@H](CS(=O)(=O)[O-])[C@@H](CS(=O)(=O)[O-])[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H](O[C@@H]6[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OC)O[C@H]6COS(=O)(=O)[O-])O[C@H]5C(=O)[O-])O[C@@H]4CS(=O)(=O)[O-])O[C@]3(CC)C(=O)[O-])O[C@@H](COS(=O)(=O)[O-])[C@H](OC)[C@H]2OC)C1=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(N)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C266H401N53O118S8.9Na/c1-32-130(20)204(316-247(377)167(94-128(16)17)300-252(382)180(113-322)313-242(372)173(101-140-110-275-121-280-140)310-256(386)205(131(21)33-2)317-248(378)168(95-129(18)19)301-253(383)181(114-323)314-257(387)206(133(23)324)318-249(379)169(97-136-52-54-141(326)55-53-136)302-254(384)182(282-134(24)325)117-438-186-106-196(336)319(258(186)388)79-76-194(334)276-78-81-422-83-85-424-87-86-423-84-82-421-80-77-195(335)315-207-211(415-26)209(414-25)183(115-425-442(402,403)404)427-261(207)434-220-215(417-28)218(419-30)264(435-266(220,34-3)265(391)392)430-208-145(118-439(393,394)395)146(119-440(396,397)398)260(429-185(208)120-441(399,400)401)432-213-212(416-27)217(418-29)263(433-216(213)259(389)390)431-210-184(116-426-443(405,406)407)428-262(420-31)219(437-445(411,412)413)214(210)436-444(408,409)410)255(385)292-159(65-75-202(347)348)227(357)287-158(64-74-201(345)346)232(362)312-179(112-321)250(380)291-153(59-69-190(270)330)228(358)306-174(102-191(271)331)243(373)288-152(58-68-189(269)329)225(355)283-150(56-66-187(267)327)223(353)285-156(62-72-199(341)342)230(360)295-163(90-124(8)9)238(368)307-175(103-192(272)332)244(374)290-154(60-70-197(337)338)226(356)284-151(57-67-188(268)328)224(354)286-155(61-71-198(339)340)229(359)294-162(89-123(6)7)235(365)297-161(88-122(4)5)234(364)289-157(63-73-200(343)344)231(361)296-164(91-125(10)11)239(369)309-177(105-203(349)350)246(376)298-165(92-126(12)13)236(366)303-170(98-137-107-277-147-49-41-38-46-142(137)147)233(363)281-132(22)222(352)311-178(111-320)251(381)299-166(93-127(14)15)237(367)304-172(100-139-109-279-149-51-43-40-48-144(139)149)241(371)308-176(104-193(273)333)245(375)305-171(99-138-108-278-148-50-42-39-47-143(138)148)240(370)293-160(221(274)351)96-135-44-36-35-37-45-135;;;;;;;;;/h35-55,107-110,121-133,145-146,150-186,204-220,260-264,277-279,320-324,326H,32-34,56-106,111-120H2,1-31H3,(H2,267,327)(H2,268,328)(H2,269,329)(H2,270,330)(H2,271,331)(H2,272,332)(H2,273,333)(H2,274,351)(H,275,280)(H,276,334)(H,281,363)(H,282,325)(H,283,355)(H,284,356)(H,285,353)(H,286,354)(H,287,357)(H,288,373)(H,289,364)(H,290,374)(H,291,380)(H,292,385)(H,293,370)(H,294,359)(H,295,360)(H,296,361)(H,297,365)(H,298,376)(H,299,381)(H,300,382)(H,301,383)(H,302,384)(H,303,366)(H,304,367)(H,305,375)(H,306,358)(H,307,368)(H,308,371)(H,309,369)(H,310,386)(H,311,352)(H,312,362)(H,313,372)(H,314,387)(H,315,335)(H,316,377)(H,317,378)(H,318,379)(H,337,338)(H,339,340)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,389,390)(H,391,392)(H,393,394,395)(H,396,397,398)(H,399,400,401)(H,402,403,404)(H,405,406,407)(H,408,409,410)(H,411,412,413);;;;;;;;;/q;9*+1/p-9/t130-,131-,132+,133+,145+,146+,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160+,161-,162-,163-,164+,165+,166+,167-,168-,169-,170+,171+,172+,173-,174-,175-,176+,177+,178+,179-,180-,181-,182?,183-,184-,185+,186?,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215+,216+,217+,218+,219-,220-,260+,261+,262+,263+,264+,266-;;;;;;;;;/m0........./s1
Standard InChI Key: YVSPMRDDQVNTAP-ZQPXUAGQSA-E
Molfile:
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207 22 1 0
208 26 1 0
209 25 1 0
210194 1 0
211173 2 0
212172 2 0
213171 2 0
214169 1 0
215 11 2 0
216 11 2 0
217 19 2 0
218 18 2 0
219 18 2 0
220 19 2 0
221 23 2 0
222 23 2 0
223 22 2 0
224 22 2 0
225 26 2 0
226 25 2 0
227 25 2 0
228 26 2 0
229340 1 0
230338 1 0
231339 1 0
232341 1 0
233 24 2 0
234347 1 0
235344 1 0
236345 1 0
237343 1 0
238342 1 0
239346 1 0
240 27 2 0
241177 2 0
242196 1 0
243 37 2 0
244 45 2 0
245 47 2 0
246 67 1 0
247100 1 0
248 60 2 0
249 63 2 0
250 62 2 0
251 61 2 0
252 59 2 0
253 64 2 0
254 65 2 0
255 58 2 0
256 69 2 0
257 78 2 0
258 79 2 0
259 76 2 0
260 74 2 0
261 75 2 0
262 72 2 0
263 68 2 0
264 80 2 0
265 77 2 0
266 82 2 0
267 81 2 0
268 73 2 0
269 70 2 0
270 85 2 0
271 93 2 0
272 95 2 0
273 92 2 0
274 87 2 0
275 91 2 0
276 86 2 0
277 89 2 0
278 94 2 0
279 88 2 0
280 90 2 0
158281 1 1
168282 1 6
283 67 2 0
284100 2 0
285170 2 0
286188 1 0
165287 1 1
166288 1 6
161289 1 6
162290 1 6
160291 1 6
159292 1 6
163293 1 6
164294 1 6
295 35 1 0
296188 2 0
297191 2 0
298190 2 0
299192 2 0
300195 2 0
301199 2 0
302214 2 0
303231 2 0
304229 2 0
305232 2 0
306230 2 0
307235 2 0
308239 2 0
309234 2 0
310236 2 0
311237 2 0
312238 2 0
187313 1 1
185314 1 6
182315 1 1
180316 1 6
183317 1 1
181318 1 6
178319 1 6
186320 1 1
179321 1 1
184322 1 1
30323 1 6
29324 1 6
2325 1 6
32326 1 1
31327 1 1
34328 1 1
329170 1 0
330397 1 0
57331 1 6
44332 1 6
333126 1 0
334127 1 0
335191 1 0
336192 1 0
337190 1 0
338322 1 0
339316 1 0
340315 1 0
341321 1 0
342318 1 0
343317 1 0
344319 1 0
345314 1 0
346320 1 0
347313 1 0
348230 1 0
349229 1 0
350231 1 0
351232 1 0
352281 1 0
353369 1 0
354195 1 0
355234 1 0
356235 1 0
357238 1 0
358236 1 0
359239 1 0
360237 1 0
361282 1 0
103362 1 6
104363 1 1
102364 1 1
101365 1 1
366352 2 0
367352 1 0
368366 1 0
369367 2 0
295370 1 6
371353 1 0
372364 1 0
373363 1 0
374365 1 0
375362 1 0
376172 1 0
377171 1 0
378173 1 0
379380 1 0
380286 1 0
381412 1 0
382414 1 0
383415 1 0
384293 1 0
385292 1 0
386290 1 0
387288 1 0
388291 1 0
389287 1 0
390294 1 0
391289 1 0
392214 1 0
202393 1 6
394213 1 0
395212 1 0
396211 1 0
397408 1 0
398333 1 0
399334 1 0
400295 1 0
334401 1 6
333402 1 6
403323 1 0
404324 1 0
405327 1 0
406328 1 0
407326 1 0
408382 1 0
409331 1 0
410332 1 0
411383 1 0
412413 1 0
413379 1 0
414411 1 0
415416 1 0
416381 1 0
417361 1 0
418361 2 0
419325 1 0
420386 1 0
421389 1 0
422388 1 0
423385 1 0
424387 1 0
425387 1 0
426385 1 0
427390 1 0
428390 1 0
429391 1 0
430391 1 0
431388 1 0
432389 1 0
433386 1 0
434384 1 0
435384 1 0
436399 1 0
437398 1 0
438377 2 0
439378 2 0
440376 2 0
441440 1 0
442439 1 0
443438 1 0
444417 2 0
445418 1 0
446444 1 0
16447 1 1
20448 1 1
17449 1 6
14450 1 6
29 31 1 0
57 34 1 0
16 9 1 0
15 30 1 0
44 46 1 0
66 56 1 0
368353 2 0
167210 2 0
106211 1 0
442396 2 0
107212 1 0
441395 2 0
108213 1 0
443394 2 0
445446 2 0
M CHG 8 1 1 203 -1 204 -1 205 -1 206 -1 207 -1 208 -1 209 -1
M CHG 8 246 -1 247 -1 451 1 452 1 453 1 454 1 455 1 456 1
M CHG 2 457 1 458 1
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 6485.92 | Molecular Weight (Monoisotopic): 6481.4773 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Huet T, Kerbarh O, Schols D, Clayette P, Gauchet C, Dubreucq G, Vincent L, Bompais H, Mazinghien R, Querolle O, Salvador A, Lemoine J, Lucidi B, Balzarini J, Petitou M.. (2010) Long-lasting enfuvirtide carrier pentasaccharide conjugates with potent anti-human immunodeficiency virus type 1 activity., 54 (1): [PMID:19805567] [10.1128/aac.00827-09] |
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