(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-17-(2-amino-2-oxoethyl)-14,20-bis(4-aminobutyl)-52,82-dibenzyl-55,70-di((S)-sec-butyl)-40-(2-carboxyethyl)-26,43,76,79-tetrakis(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: ALA4871862

PubChem CID: 164622968

Max Phase: Preclinical

Molecular Formula: C142H220N38O41S6

Molecular Weight: 3307.95

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](CO)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/C142H220N38O41S6/c1-15-73(12)111-134(213)153-57-104(189)155-94-64-223-222-63-80(145)114(193)151-56-103(188)154-84(44-45-106(191)192)118(197)164-91(60-182)125(204)169-98-68-227-224-65-95(168-126(205)92(61-183)167-128(94)207)129(208)158-81(35-24-26-46-143)116(195)162-89(55-102(147)187)122(201)156-82(36-25-27-47-144)119(198)173-109(71(8)9)136(215)171-97(131(210)160-86(53-78-40-42-79(185)43-41-78)120(199)157-83(37-28-48-150-142(148)149)117(196)161-88(54-101(146)186)115(194)152-58-105(190)172-107(69(4)5)137(216)178-113(75(14)17-3)140(219)180-50-30-39-100(180)141(220)221)67-226-225-66-96(130(209)159-85(51-76-31-20-18-21-32-76)121(200)165-90(59-181)124(203)166-93(62-184)127(206)174-110(72(10)11)138(217)176-111)170-133(212)99-38-29-49-179(99)139(218)112(74(13)16-2)177-123(202)87(52-77-33-22-19-23-34-77)163-135(214)108(70(6)7)175-132(98)211/h18-23,31-34,40-43,69-75,80-100,107-113,181-185H,15-17,24-30,35-39,44-68,143-145H2,1-14H3,(H2,146,186)(H2,147,187)(H,151,193)(H,152,194)(H,153,213)(H,154,188)(H,155,189)(H,156,201)(H,157,199)(H,158,208)(H,159,209)(H,160,210)(H,161,196)(H,162,195)(H,163,214)(H,164,197)(H,165,200)(H,166,203)(H,167,207)(H,168,205)(H,169,204)(H,170,212)(H,171,215)(H,172,190)(H,173,198)(H,174,206)(H,175,211)(H,176,217)(H,177,202)(H,178,216)(H,191,192)(H,220,221)(H4,148,149,150)/t73-,74-,75-,80-,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-/m0/s1

Standard InChI Key:  JMOHNHZGTKZCJN-WIPMTBMDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4871862

   ---

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: 3307.95

Molecular Weight (Monoisotopic): 3305.4622

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