ID: ALA4277646
PubChem CID: 145982919
Max Phase: Preclinical
Molecular Formula: C132H208N38O37S6
Molecular Weight: 3111.75
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC1=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](Cc1ccc(O)cc1)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
Standard InChI: InChI=1S/C132H208N38O37S6/c1-13-68(10)103-126(203)161-87-58-208-209-59-88-117(194)158-86(57-171)116(193)160-89-60-210-213-63-92(163-127(204)104(69(11)172)166-112(189)78(38-39-101(181)182)147-98(178)54-144-108(87)185)120(197)154-81(48-65(4)5)113(190)153-80(47-64(2)3)106(183)142-53-97(177)146-75(23-14-16-40-133)109(186)159-90(119(196)156-83(51-72-32-36-74(175)37-33-72)115(192)167-105(70(12)173)130(207)170-46-20-27-93(170)122(199)145-56-100(180)149-88)61-211-212-62-91(162-125(202)102(67(8)9)164-123(200)94-28-21-44-168(94)128(205)79(26-19-43-141-132(138)139)152-110(187)77(151-118(89)195)25-18-42-140-131(136)137)121(198)155-82(50-71-30-34-73(174)35-31-71)114(191)150-76(24-15-17-41-134)111(188)157-84(52-96(135)176)107(184)143-55-99(179)148-85(49-66(6)7)129(206)169-45-22-29-95(169)124(201)165-103/h30-37,64-70,75-95,102-105,171-175H,13-29,38-63,133-134H2,1-12H3,(H2,135,176)(H,142,183)(H,143,184)(H,144,185)(H,145,199)(H,146,177)(H,147,178)(H,148,179)(H,149,180)(H,150,191)(H,151,195)(H,152,187)(H,153,190)(H,154,197)(H,155,198)(H,156,196)(H,157,188)(H,158,194)(H,159,186)(H,160,193)(H,161,203)(H,162,202)(H,163,204)(H,164,200)(H,165,201)(H,166,189)(H,167,192)(H,181,182)(H4,136,137,140)(H4,138,139,141)/t68-,69+,70+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,102-,103-,104-,105-/m0/s1
Standard InChI Key: WESIYLYADHINIU-HPZWIGLLSA-N
Molfile:
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20 68 1 0
39 1 1 0
69 82 1 1
52 95 1 1
67 90 1 0
157183 1 0
131201 1 0
62167 1 0
71213 1 0
179 72 1 0
182200 1 0
76147 1 0
10 96 1 0
63 35 1 0
50164 1 0
86126 2 0
99153 1 1
117134 1 0
159139 1 0
103 46 1 0
97 12 1 0
186 36 1 0
60158 2 0
155 93 1 0
7 24 2 0
212104 2 0
117212 1 0
52 86 1 0
87112 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 3111.75 | Molecular Weight (Monoisotopic): 3109.3887 | 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] |
Source(1):