Cycloviolacin O2

ID: ALA4285275

Max Phase: Preclinical

Molecular Formula: C133H207N37O39S6

Molecular Weight: 3140.74

Molecule Type: Unknown

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]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC3=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2

Standard InChI: InChI=1S/C133H207N37O39S6/c1-14-65(9)102-127(204)143-50-97(179)146-88-58-211-210-57-87-108(185)142-49-96(178)145-78(38-39-99(181)182)111(188)154-84(54-173)118(195)159-91-61-214-212-59-89(158-119(196)85(55-174)156-120(88)197)121(198)149-75(29-20-22-40-134)110(187)153-83(53-172)116(193)148-76(30-21-23-41-135)112(189)164-101(64(7)8)129(206)162-90(122(199)150-79(45-70-34-36-72(176)37-35-70)113(190)147-77(31-24-42-139-133(137)138)109(186)151-81(47-95(136)177)107(184)141-51-98(180)163-104(67(11)16-3)131(208)169-43-25-32-93(169)125(202)160-87)60-213-215-62-92(124(201)167-103(66(10)15-2)130(207)157-86(56-175)117(194)155-82(52-171)115(192)144-69(13)106(183)166-102)161-126(203)94-33-26-44-170(94)132(209)105(68(12)17-4)168-114(191)80(152-128(205)100(63(5)6)165-123(91)200)46-71-48-140-74-28-19-18-27-73(71)74/h18-19,27-28,34-37,48,63-69,75-94,100-105,140,171-176H,14-17,20-26,29-33,38-47,49-62,134-135H2,1-13H3,(H2,136,177)(H,141,184)(H,142,185)(H,143,204)(H,144,192)(H,145,178)(H,146,179)(H,147,190)(H,148,193)(H,149,198)(H,150,199)(H,151,186)(H,152,205)(H,153,187)(H,154,188)(H,155,194)(H,156,197)(H,157,207)(H,158,196)(H,159,195)(H,160,202)(H,161,203)(H,162,206)(H,163,180)(H,164,189)(H,165,200)(H,166,183)(H,167,201)(H,168,191)(H,181,182)(H4,137,138,139)/t65-,66-,67-,68-,69-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-/m0/s1

Standard InChI Key: LNKLNUAMTRHBLB-CGJDGIRVSA-N

Molfile:

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M  END

Associated Targets(Human)

HFF-1 (186 Activities)

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

Molecular Weight: 3140.74	Molecular Weight (Monoisotopic): 3138.3676	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: ┄

1. Niyomploy P, Chan LY, Harvey PJ, Poth AG, Colgrave ML, Craik DJ.. (2018) Discovery and Characterization of Cyclotides from Rinorea Species., 81 (11): [PMID:30387611] [10.1021/acs.jnatprod.8b00572]
2. Dang TT, Chan LY, Huang YH, Nguyen LTT, Kaas Q, Huynh T, Craik DJ.. (2020) Exploring the Sequence Diversity of Cyclotides from Vietnamese Viola Species., 83 (6): [PMID:32437150] [10.1021/acs.jnatprod.9b01218]
3. Dang TT, Chan LY, Tombling BJ, Harvey PJ, Gilding EK, Craik DJ.. (2021) In Planta Discovery and Chemical Synthesis of Bracelet Cystine Knot Peptides from Rinorea bengalensis., 84 (2.0): [PMID:33570395] [10.1021/acs.jnatprod.0c01065]
4. Gerlach SL, Dunlop RA, Metcalf JS, Banack SA, Cox PA.. (2022) Cyclotides Chemosensitize Glioblastoma Cells to Temozolomide., 85 (1.0): [PMID:35044783] [10.1021/acs.jnatprod.1c00595]
5. Rajendran S, Slazak B, Mohotti S, Muhammad T, Strömstedt AA, Kapusta M, Wilmowicz E, Göransson U, Hettiarachchi CM, Gunasekera S.. (2023) Screening for Cyclotides in Sri Lankan Medicinal Plants: Discovery, Characterization, and Bioactivity Screening of Cyclotides from Geophila repens., 86 (1.0): [PMID:36525646] [10.1021/acs.jnatprod.2c00674]

Cycloviolacin O2

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source