(S)-1-((3S,6S,9S,15S,18S)-1-((3R,8R,11S,14S,17S,20S,23R,26S,29R,34R,40S,43S,46R,49S,52S,55S,60aS,70S,73S,76S,79S,82S)-34-amino-17-(2-amino-2-oxoethyl)-14,20-bis(4-aminobutyl)-52,82-dibenzyl-55,70-di((S)-sec-butyl)-40-(2-carboxyethyl)-76-((R)-1-hydroxyethyl)-26,43,79-tris(hydroxymethyl)-11,49,73-triisopropyl-1,10,13,16,19,22,25,28,35,38,41,44,47,50,53,56,66,69,72,75,78,81,84-tricosaoxohexapentacontahydro-29,3-(epiminoethanoiminoethanoiminoethanoiminoethanoiminoethanoiminoethanoiminomethano)-23,46-(methanodithiomethano)pyrrolo[2,1-g][1,2,33,34,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56]tetrathiahexadecaazacyclooctapentacontin-8-yl)-9-(2-amino-2-oxoethyl)-18-((S)-sec-butyl)-6-(3-guanidinopropyl)-3-(4-hydroxybenzyl)-15-isopropyl-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oyl)pyrrolidine-2-carboxylic acid

ID: ALA4848577

PubChem CID: 164611041

Max Phase: Preclinical

Molecular Formula: C143H222N38O41S6

Molecular Weight: 3321.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2

Standard InChI:  InChI=1S/C143H222N38O41S6/c1-16-73(12)111-134(213)154-58-104(190)156-94-64-224-223-63-81(146)115(194)152-57-103(189)155-85(45-46-106(192)193)119(198)165-91(60-182)125(204)169-98-68-228-225-65-95(168-126(205)92(61-183)167-128(94)207)129(208)159-82(36-25-27-47-144)117(196)163-90(56-102(148)188)123(202)157-83(37-26-28-48-145)120(199)173-109(71(8)9)136(215)171-97(131(210)161-87(54-79-41-43-80(186)44-42-79)121(200)158-84(38-29-49-151-143(149)150)118(197)162-89(55-101(147)187)116(195)153-59-105(191)172-107(69(4)5)137(216)178-113(75(14)18-3)141(220)181-51-31-40-100(181)142(221)222)67-227-226-66-96(130(209)160-86(52-77-32-21-19-22-33-77)122(201)166-93(62-184)127(206)179-114(76(15)185)139(218)175-110(72(10)11)138(217)176-111)170-133(212)99-39-30-50-180(99)140(219)112(74(13)17-2)177-124(203)88(53-78-34-23-20-24-35-78)164-135(214)108(70(6)7)174-132(98)211/h19-24,32-35,41-44,69-76,81-100,107-114,182-186H,16-18,25-31,36-40,45-68,144-146H2,1-15H3,(H2,147,187)(H2,148,188)(H,152,194)(H,153,195)(H,154,213)(H,155,189)(H,156,190)(H,157,202)(H,158,200)(H,159,208)(H,160,209)(H,161,210)(H,162,197)(H,163,196)(H,164,214)(H,165,198)(H,166,201)(H,167,207)(H,168,205)(H,169,204)(H,170,212)(H,171,215)(H,172,191)(H,173,199)(H,174,211)(H,175,218)(H,176,217)(H,177,203)(H,178,216)(H,179,206)(H,192,193)(H,221,222)(H4,149,150,151)/t73-,74-,75-,76+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,107-,108-,109-,110-,111-,112-,113-,114-/m0/s1

Standard InChI Key:  FUXOFCQWUJROPU-UFRJJSLPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4848577

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3321.98

Molecular Weight (Monoisotopic): 3319.4779

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. Muratspahić E, Tomašević N, Nasrollahi-Shirazi S, Gattringer J, Emser FS, Freissmuth M, Gruber CW..  (2021)  Plant-Derived Cyclotides Modulate κ-Opioid Receptor Signaling.,  84  (8.0): [PMID:34308635] [10.1021/acs.jnatprod.1c00301]

Source

Source(1):

• Scientific Literature