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(3S)-4-[[(1S)-3-amino-1-[[(1S)-4-amino-1-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-2-[[2-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-1-[[(1S,2S)-1-carboxy-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]pentyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-1-benzyl-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]pentyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-oxo-propyl]amino]-3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-butanoic acid

main product photo

ID: ALA5274562

Max Phase: Preclinical

Molecular Formula: C185H292N58O41

Molecular Weight: 3984.74

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](C)O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C185H292N58O41/c1-14-104(12)150(241-164(268)125(57-38-80-210-184(202)203)222-156(260)123(55-36-78-208-182(198)199)226-167(271)131(85-101(6)7)233-168(272)133(87-106-41-18-15-19-42-106)217-145(252)97-213-143(250)95-215-152(256)115(190)86-109-60-64-112(245)65-61-109)177(281)230-128(58-39-81-211-185(204)205)178(282)243-82-40-59-139(243)174(278)229-119(51-28-32-74-188)159(263)231-129(83-99(2)3)165(269)223-118(50-27-31-73-187)158(262)236-136(91-111-94-212-116-48-25-24-47-114(111)116)171(275)238-138(93-147(254)255)173(277)237-137(92-142(193)249)172(276)228-126(68-70-140(191)247)161(265)219-117(49-26-30-72-186)154(258)221-124(56-37-79-209-183(200)201)160(264)234-132(90-110-62-66-113(246)67-63-110)153(257)216-96-144(251)214-98-146(253)218-134(88-107-43-20-16-21-44-107)169(273)232-130(84-100(4)5)166(270)225-122(54-35-77-207-181(196)197)155(259)220-121(53-34-76-206-180(194)195)157(261)227-127(69-71-141(192)248)162(266)235-135(89-108-45-22-17-23-46-108)170(274)224-120(52-29-33-75-189)163(267)239-148(102(8)9)175(279)240-149(103(10)11)176(280)242-151(105(13)244)179(283)284/h15-25,41-48,60-67,94,99-105,115,117-139,148-151,212,244-246H,14,26-40,49-59,68-93,95-98,186-190H2,1-13H3,(H2,191,247)(H2,192,248)(H2,193,249)(H,213,250)(H,214,251)(H,215,256)(H,216,257)(H,217,252)(H,218,253)(H,219,265)(H,220,259)(H,221,258)(H,222,260)(H,223,269)(H,224,274)(H,225,270)(H,226,271)(H,227,261)(H,228,276)(H,229,278)(H,230,281)(H,231,263)(H,232,273)(H,233,272)(H,234,264)(H,235,266)(H,236,262)(H,237,277)(H,238,275)(H,239,267)(H,240,279)(H,241,268)(H,242,280)(H,254,255)(H,283,284)(H4,194,195,206)(H4,196,197,207)(H4,198,199,208)(H4,200,201,209)(H4,202,203,210)(H4,204,205,211)/t104-,105-,115-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,148-,149-,150-,151-/m0/s1

Standard InChI Key:  VPZXNPNLCOYTOT-LFNOXUFWSA-N

Molfile:  

 
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235241  1  0
241242  2  0
241243  1  0
243244  1  0
244245  1  6
245246  1  0
246247  1  0
247248  2  0
248249  1  0
249250  2  0
250251  1  0
251246  2  0
244252  1  0
252253  2  0
252254  1  0
254255  1  0
255256  1  1
256257  1  0
257258  1  0
258259  1  0
259260  1  0
255261  1  0
261262  2  0
261263  1  0
263264  1  0
264265  1  6
265266  1  0
265267  1  0
264268  1  0
268269  2  0
268270  1  0
270271  1  0
271272  1  1
272273  1  0
272274  1  0
271275  1  0
275276  2  0
275277  1  0
278277  1  6
278279  1  0
279280  1  0
279281  1  1
278282  1  0
282283  2  0
282284  1  0
M  END

Alternative Forms

  1. Parent:

    ALA5274562

    ---

Associated Targets(non-human)

Asic1 Acid-sensing ion channel 1 (98 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 3984.74Molecular Weight (Monoisotopic): 3982.2547AlogP: ┄#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. Leisle L, Margreiter M, Ortega-Ramírez A, Cleuvers E, Bachmann M, Rossetti G, Gründer S..  (2021)  Dynorphin Neuropeptides Decrease Apparent Proton Affinity of ASIC1a by Occluding the Acidic Pocket.,  64  (18.0): [PMID:34461722] [10.1021/acs.jmedchem.1c00447]

Source

Source(1):

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