(S)-1-((3S,6S,9S,15S,18S)-1-((3R,8S,11S,14S,17S,20S,23R,26S,29R,34R,40S,43S,46R,49S,52S,55S,60aS,70S,73S,76S,79S,82S)-34-amino-14,17,20-tris(4-aminobutyl)-52-benzyl-55,70,82-tri((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: ALA4860691

PubChem CID: 164616490

Max Phase: Preclinical

Molecular Formula: C142H230N38O40S6

Molecular Weight: 3302.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=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](CCCCN)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)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=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/C142H230N38O40S6/c1-18-73(13)109-132(210)153-58-102(188)155-93-64-222-221-63-81(146)114(192)151-57-101(187)154-86(46-47-104(190)191)119(197)163-90(60-181)123(201)167-96-67-225-223-65-94(166-124(202)91(61-182)164-126(93)204)127(205)159-83(37-26-29-49-144)117(195)156-82(36-25-28-48-143)116(194)157-84(38-27-30-50-145)120(198)171-107(71(9)10)134(212)169-95(128(206)160-87(55-79-42-44-80(185)45-43-79)121(199)158-85(39-31-51-150-142(148)149)118(196)161-89(56-100(147)186)115(193)152-59-103(189)170-105(69(5)6)135(213)177-112(76(16)21-4)140(218)180-53-33-41-99(180)141(219)220)66-224-226-68-97(130(208)174-110(74(14)19-2)137(215)165-92(62-183)125(203)178-113(77(17)184)138(216)173-108(72(11)12)136(214)175-109)168-131(209)98-40-32-52-179(98)139(217)111(75(15)20-3)176-122(200)88(54-78-34-23-22-24-35-78)162-133(211)106(70(7)8)172-129(96)207/h22-24,34-35,42-45,69-77,81-99,105-113,181-185H,18-21,25-33,36-41,46-68,143-146H2,1-17H3,(H2,147,186)(H,151,192)(H,152,193)(H,153,210)(H,154,187)(H,155,188)(H,156,195)(H,157,194)(H,158,199)(H,159,205)(H,160,206)(H,161,196)(H,162,211)(H,163,197)(H,164,204)(H,165,215)(H,166,202)(H,167,201)(H,168,209)(H,169,212)(H,170,189)(H,171,198)(H,172,207)(H,173,216)(H,174,208)(H,175,214)(H,176,200)(H,177,213)(H,178,203)(H,190,191)(H,219,220)(H4,148,149,150)/t73-,74-,75-,76-,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,105-,106-,107-,108-,109-,110-,111-,112-,113-/m0/s1

Standard InChI Key:  IIXTXODTHHVOTR-WBFXBMQQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4860691

   ---

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: 3302.03

Molecular Weight (Monoisotopic): 3299.5456

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