(S)-1-((3S,6S,9S,15S)-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-14,20-bis(4-aminobutyl)-52,70,82-tribenzyl-55-((S)-sec-butyl)-40-(2-carboxyethyl)-17-(carboxymethyl)-79-((R)-1-hydroxyethyl)-26,43,76-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)-15-((S)-sec-butyl)-6-(3-guanidinopropyl)-3-(4-hydroxybenzyl)-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecan-16-oyl)pyrrolidine-2-carboxylic acid

ID: ALA4866985

PubChem CID: 164619674

Max Phase: Preclinical

Molecular Formula: C141H210N36O41S6

Molecular Weight: 3257.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N3)NC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C141H210N36O41S6/c1-12-73(9)111(138(215)177-51-29-40-101(177)140(217)218)170-105(186)60-151-116(193)90(56-102(145)183)159-118(195)84(38-27-49-148-141(146)147)155-121(198)87(55-79-41-43-80(182)44-42-79)157-131(208)98-68-223-222-67-97-130(207)158-88(53-77-32-19-15-20-33-77)124(201)175-113(75(11)181)137(214)165-94(63-180)127(204)172-108(70(3)4)134(211)161-86(52-76-30-17-14-18-31-76)115(192)150-59-104(185)153-95-65-220-219-64-81(144)114(191)149-58-103(184)152-85(45-46-106(187)188)119(196)163-92(61-178)125(202)167-99(132(209)173-109(71(5)6)135(212)162-89(54-78-34-21-16-22-35-78)123(200)174-112(74(10)13-2)139(216)176-50-28-39-100(176)133(210)168-97)69-224-221-66-96(166-126(203)93(62-179)164-128(95)205)129(206)156-82(36-23-25-47-142)117(194)160-91(57-107(189)190)122(199)154-83(37-24-26-48-143)120(197)171-110(72(7)8)136(213)169-98/h14-22,30-35,41-44,70-75,81-101,108-113,178-182H,12-13,23-29,36-40,45-69,142-144H2,1-11H3,(H2,145,183)(H,149,191)(H,150,192)(H,151,193)(H,152,184)(H,153,185)(H,154,199)(H,155,198)(H,156,206)(H,157,208)(H,158,207)(H,159,195)(H,160,194)(H,161,211)(H,162,212)(H,163,196)(H,164,205)(H,165,214)(H,166,203)(H,167,202)(H,168,210)(H,169,213)(H,170,186)(H,171,197)(H,172,204)(H,173,209)(H,174,200)(H,175,201)(H,187,188)(H,189,190)(H,217,218)(H4,146,147,148)/t73-,74-,75+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98+,99-,100-,101-,108-,109-,110-,111-,112-,113-/m0/s1

Standard InChI Key:  DFMHHFRBJJNSCO-ZCKUPXMJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4866985

   ---

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: 3257.84

Molecular Weight (Monoisotopic): 3255.3778

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