EP40111

ID: ALA1213112

PubChem CID: 49863350

Max Phase: Preclinical

Molecular Formula: C282H424N53Na9O126S8

Molecular Weight: 6838.35

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=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/C282H433N53O126S8.9Na/c1-32-146(20)220(332-263(393)183(110-144(16)17)316-268(398)196(129-338)329-258(388)189(117-156-126-291-137-296-156)326-272(402)221(147(21)33-2)333-264(394)184(111-145(18)19)317-269(399)197(130-339)330-273(403)222(149(23)340)334-265(395)185(113-152-52-54-157(342)55-53-152)318-270(400)198(298-150(24)341)133-462-202-122-212(352)335(274(202)404)79-76-210(350)292-78-81-438-83-85-440-87-89-442-91-93-444-95-97-446-99-101-448-103-102-447-100-98-445-96-94-443-92-90-441-88-86-439-84-82-437-80-77-211(351)331-223-227(431-26)225(430-25)199(131-449-466(418,419)420)451-277(223)458-236-231(433-28)234(435-30)280(459-282(236,34-3)281(407)408)454-224-161(134-463(409,410)411)162(135-464(412,413)414)276(453-201(224)136-465(415,416)417)456-229-228(432-27)233(434-29)279(457-232(229)275(405)406)455-226-200(132-450-467(421,422)423)452-278(436-31)235(461-469(427,428)429)230(226)460-468(424,425)426)271(401)308-175(65-75-218(363)364)243(373)303-174(64-74-217(361)362)248(378)328-195(128-337)266(396)307-169(59-69-206(286)346)244(374)322-190(118-207(287)347)259(389)304-168(58-68-205(285)345)241(371)299-166(56-66-203(283)343)239(369)301-172(62-72-215(357)358)246(376)311-179(106-140(8)9)254(384)323-191(119-208(288)348)260(390)306-170(60-70-213(353)354)242(372)300-167(57-67-204(284)344)240(370)302-171(61-71-214(355)356)245(375)310-178(105-139(6)7)251(381)313-177(104-138(4)5)250(380)305-173(63-73-216(359)360)247(377)312-180(107-141(10)11)255(385)325-193(121-219(365)366)262(392)314-181(108-142(12)13)252(382)319-186(114-153-123-293-163-49-41-38-46-158(153)163)249(379)297-148(22)238(368)327-194(127-336)267(397)315-182(109-143(14)15)253(383)320-188(116-155-125-295-165-51-43-40-48-160(155)165)257(387)324-192(120-209(289)349)261(391)321-187(115-154-124-294-164-50-42-39-47-159(154)164)256(386)309-176(237(290)367)112-151-44-36-35-37-45-151;;;;;;;;;/h35-55,123-126,137-149,161-162,166-202,220-236,276-280,293-295,336-340,342H,32-34,56-122,127-136H2,1-31H3,(H2,283,343)(H2,284,344)(H2,285,345)(H2,286,346)(H2,287,347)(H2,288,348)(H2,289,349)(H2,290,367)(H,291,296)(H,292,350)(H,297,379)(H,298,341)(H,299,371)(H,300,372)(H,301,369)(H,302,370)(H,303,373)(H,304,389)(H,305,380)(H,306,390)(H,307,396)(H,308,401)(H,309,386)(H,310,375)(H,311,376)(H,312,377)(H,313,381)(H,314,392)(H,315,397)(H,316,398)(H,317,399)(H,318,400)(H,319,382)(H,320,383)(H,321,391)(H,322,374)(H,323,384)(H,324,387)(H,325,385)(H,326,402)(H,327,368)(H,328,378)(H,329,388)(H,330,403)(H,331,351)(H,332,393)(H,333,394)(H,334,395)(H,353,354)(H,355,356)(H,357,358)(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,405,406)(H,407,408)(H,409,410,411)(H,412,413,414)(H,415,416,417)(H,418,419,420)(H,421,422,423)(H,424,425,426)(H,427,428,429);;;;;;;;;/q;9*+1/p-9/t146-,147-,148-,149+,161+,162+,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198?,199-,200-,201+,202?,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231+,232+,233+,234+,235-,236-,276+,277+,278+,279+,280+,282-;;;;;;;;;/m0........./s1

Standard InChI Key: HWOGAZWDKPTZDY-VNPXCSAHSA-E

Molfile:

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161124  1  0
162125  1  0
163113  1  0
164123  1  0
165122  1  0
166120  1  0
167241  1  0
168128  1  0
169 84  1  0
170168  1  0
171 50  1  0
172 49  1  0
173 51  1  0
149174  1  1
148175  1  1
150176  1  1
177189  1  0
178121  1  0
179140  1  0
180143  1  0
181133  1  0
182141  1  0
183139  1  0
184137  1  0
185144  1  0
186138  1  0
187142  1  0
188145  1  0
147189  1  6
190154  1  0
191156  1  0
192155  1  0
193199  1  0
194177  1  0
195157  1  0
196 66  1  0
 42197  1  6
 53198  1  6
199330  1  0
200197  1  0
201198  1  0
202146  1  0
203 11  1  0
204 18  1  0
205 19  1  0
206 23  1  0
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
229341  1  0
230339  1  0
231338  1  0
232340  1  0
233 24  2  0
234347  1  0
235345  1  0
236344  1  0
237342  1  0
238343  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 82  2  0
257 77  2  0
258 73  2  0
259 69  2  0
260 70  2  0
261 80  2  0
262 81  2  0
263 78  2  0
264 74  2  0
265 75  2  0
266 72  2  0
267 68  2  0
268 76  2  0
269 79  2  0
270 88  2  0
271 87  2  0
272 92  2  0
273 86  2  0
274 90  2  0
275 85  2  0
276 91  2  0
277 93  2  0
278 95  2  0
279 89  2  0
280 94  2  0
158281  1  1
168282  1  6
283 67  2  0
284100  2  0
285170  2  0
286188  1  0
162287  1  6
163288  1  6
164289  1  6
160290  1  6
159291  1  6
165292  1  6
166293  1  6
161294  1  1
295 35  1  0
296188  2  0
297192  2  0
298191  2  0
299190  2  0
300195  2  0
301199  2  0
302214  2  0
303232  2  0
304229  2  0
305231  2  0
306230  2  0
307237  2  0
308238  2  0
309234  2  0
310235  2  0
311236  2  0
312239  2  0
180313  1  6
178314  1  6
185315  1  1
187316  1  1
183317  1  1
186318  1  1
184319  1  6
181320  1  1
179321  1  6
182322  1  1
 30323  1  1
 29324  1  1
  2325  1  1
 31326  1  6
 32327  1  6
 34328  1  6
329170  1  0
330405  1  0
 57331  1  1
 44332  1  1
333126  1  0
334127  1  0
335191  1  0
336192  1  0
337190  1  0
338320  1  0
339316  1  0
340317  1  0
341321  1  0
342315  1  0
343318  1  0
344313  1  0
345322  1  0
346314  1  0
347319  1  0
348232  1  0
349231  1  0
350229  1  0
351230  1  0
352281  1  0
353369  1  0
354195  1  0
355238  1  0
356239  1  0
357236  1  0
358234  1  0
359237  1  0
360235  1  0
361282  1  0
103362  1  1
101363  1  1
104364  1  6
102365  1  1
366352  2  0
367352  1  0
368366  1  0
369367  2  0
295370  1  6
371353  1  0
372362  1  0
373365  1  0
374363  1  0
375364  1  0
376173  1  0
377172  1  0
378171  1  0
379380  1  0
380286  1  0
381432  1  0
382435  1  0
383438  1  0
384419  1  0
385422  1  0
386425  1  0
387428  1  0
388424  1  0
389431  1  0
390440  1  0
391427  1  0
392291  1  0
393289  1  0
394287  1  0
395290  1  0
396294  1  0
397293  1  0
398288  1  0
399292  1  0
400214  1  0
202401  1  6
402212  1  0
403211  1  0
404213  1  0
405416  1  0
406333  1  0
407334  1  0
408295  1  0
334409  1  6
333410  1  6
411324  1  0
412323  1  0
413328  1  0
414327  1  0
415326  1  0
416388  1  0
417331  1  0
418332  1  0
419420  1  0
420385  1  0
421391  1  0
422423  1  0
423386  1  0
424437  1  0
425426  1  0
426387  1  0
427430  1  0
428429  1  0
429379  1  0
430381  1  0
431434  1  0
432433  1  0
433382  1  0
434390  1  0
435436  1  0
436383  1  0
437389  1  0
438439  1  0
439384  1  0
440421  1  0
441361  1  0
442361  2  0
443325  1  0
444396  1  0
445395  1  0
446392  1  0
447394  1  0
448394  1  0
449392  1  0
450397  1  0
451397  1  0
452398  1  0
453398  1  0
454395  1  0
455396  1  0
456393  1  0
457399  1  0
458399  1  0
459393  1  0
460406  1  0
461407  1  0
462377  2  0
463378  2  0
464376  2  0
465462  1  0
466464  1  0
467463  1  0
468442  1  0
469441  2  0
470469  1  0
 17471  1  1
 14472  1  1
 16473  1  6
 20474  1  6
 30 31  1  0
 57 34  1  0
 16  9  1  0
 15 29  1  0
 44 46  1  0
 66 56  1  0
368353  2  0
167210  2  0
106212  1  0
465402  2  0
107213  1  0
467404  2  0
108211  1  0
466403  2  0
468470  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  -1 475   1 476   1 477   1 478   1 479   1 480   1
M  CHG  2 481   1 482   1
M  END

Associated Targets(non-human)

F10 Coagulation factor X (201 Activities)

Discover Target: F10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Human immunodeficiency virus 1 (70413 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Human immunodeficiency virus 2 (5592 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

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

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

Calculated Properties

Molecular Weight: 6838.35	Molecular Weight (Monoisotopic): 6833.6870	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: ┄

References

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]

EP40111

Names and Identifiers

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source