Kalata B1

ID: ALA4211294

PubChem CID: 145964349

Max Phase: Preclinical

Molecular Formula: C117H179N35O39S6

Molecular Weight: 2892.33

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2

Standard InChI: InChI=1S/C117H179N35O39S6/c1-49(2)32-65-114(189)150-29-18-24-75(150)105(180)144-86(51(5)6)108(183)137-68-43-192-193-44-69-101(176)147-91(56(12)157)113(188)140-71-46-195-196-47-72(141-112(187)90(55(11)156)146-96(171)62(26-27-84(166)167)129-80(162)39-126-94(68)169)102(177)143-85(50(3)4)107(182)128-37-79(161)124-38-83(165)142-88(53(9)154)110(185)139-70(99(174)134-64(35-78(119)160)97(172)149-92(57(13)158)116(191)152-31-17-23-74(152)104(179)127-41-82(164)131-69)45-194-197-48-73(103(178)148-89(54(10)155)111(186)132-61(22-16-28-122-117(120)121)95(170)133-63(34-77(118)159)93(168)125-40-81(163)130-65)138-109(184)87(52(7)8)145-106(181)76-25-19-30-151(76)115(190)66(135-98(173)67(42-153)136-100(71)175)33-58-36-123-60-21-15-14-20-59(58)60/h14-15,20-21,36,49-57,61-76,85-92,123,153-158H,16-19,22-35,37-48H2,1-13H3,(H2,118,159)(H2,119,160)(H,124,161)(H,125,168)(H,126,169)(H,127,179)(H,128,182)(H,129,162)(H,130,163)(H,131,164)(H,132,186)(H,133,170)(H,134,174)(H,135,173)(H,136,175)(H,137,183)(H,138,184)(H,139,185)(H,140,188)(H,141,187)(H,142,165)(H,143,177)(H,144,180)(H,145,181)(H,146,171)(H,147,176)(H,148,178)(H,149,172)(H,166,167)(H4,120,121,122)/t53-,54-,55-,56-,57-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,85+,86+,87+,88+,89+,90+,91+,92+/m1/s1

Standard InChI Key: HWCVTYJVEWESOJ-XREWKEJESA-N

Molfile:

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M  END

Associated Targets(Human)

MC4R Tclin Melanocortin receptor 4 (10016 Activities)

Discover Target: MC4R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PC-3 (62116 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MDA-MB-231 (73002 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HUVEC (11049 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HT-29 (80576 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SH-SY5Y (11521 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

U-251 (51189 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

U-87 MG (3946 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

U-937 (7138 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

PRSS1 Trypsin I (1205 Activities)

Discover Target: PRSS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Escherichia coli (133304 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pseudomonas aeruginosa (123386 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus aureus (210822 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida albicans (78123 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cell membrane (1233 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 2892.33	Molecular Weight (Monoisotopic): 2890.1424	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. Camarero JA.. (2017) Cyclotides, a versatile ultrastable micro-protein scaffold for biotechnological applications., 27 (23): [PMID:29110985] [10.1016/j.bmcl.2017.10.051]
2. Valeur E, Jimonet P.. (2018) New Modalities, Technologies, and Partnerships in Probe and Lead Generation: Enabling a Mode-of-Action Centric Paradigm., 61 (20): [PMID:29851477] [10.1021/acs.jmedchem.8b00378]
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. Pinto MEF, Chan LY, Koehbach J, Devi S, Gründemann C, Gruber CW, Gomes M, Bolzani VS, Cilli EM, Craik DJ.. (2021) Cyclotides from Brazilian Palicourea sessilis and Their Effects on Human Lymphocytes., 84 (1.0): [PMID:33397096] [10.1021/acs.jnatprod.0c01069]
5. 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]
6. Ciesiołkiewicz A, Lizandra Perez J, Berlicki Ł.. (2022) Miniproteins in medicinal chemistry., 71 [PMID:35660515] [10.1016/j.bmcl.2022.128806]
7. Kremsmayr T, Aljnabi A, Blanco-Canosa JB, Tran HNT, Emidio NB, Muttenthaler M.. (2022) On the Utility of Chemical Strategies to Improve Peptide Gut Stability., 65 (8.0): [PMID:35420805] [10.1021/acs.jmedchem.2c00094]
8. 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]

Kalata B1

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source