ID: ALA4290331
PubChem CID: 145988879
Max Phase: Preclinical
Molecular Formula: C130H203N39O37S6
Molecular Weight: 3096.69
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](Cc4ccccc4)NC(=O)[C@H](C(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](CC(N)=O)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@@H](C)CC)C(=O)N2
Standard InChI: InChI=1S/C130H203N39O37S6/c1-11-65(7)100-123(201)159-83-57-207-208-58-84-114(192)156-82(56-170)113(191)158-85-59-209-212-62-88(161-125(203)102(67(9)171)165-110(188)75(38-39-98(180)181)146-95(177)53-143-106(83)184)118(196)162-99(64(5)6)122(200)155-77(48-69-25-14-13-15-26-69)104(182)141-52-94(176)145-72(27-16-18-40-131)107(185)157-86(116(194)154-80(51-93(134)175)112(190)166-103(68(10)172)128(206)169-46-22-31-89(169)119(197)144-55-97(179)148-84)60-210-211-61-87(160-124(202)101(66(8)12-2)164-120(198)90-32-23-44-167(90)126(204)76(30-21-43-140-130(137)138)151-108(186)74(150-115(85)193)29-20-42-139-129(135)136)117(195)152-78(49-70-34-36-71(173)37-35-70)111(189)149-73(28-17-19-41-132)109(187)153-79(50-92(133)174)105(183)142-54-96(178)147-81(47-63(3)4)127(205)168-45-24-33-91(168)121(199)163-100/h13-15,25-26,34-37,63-68,72-91,99-103,170-173H,11-12,16-24,27-33,38-62,131-132H2,1-10H3,(H2,133,174)(H2,134,175)(H,141,182)(H,142,183)(H,143,184)(H,144,197)(H,145,176)(H,146,177)(H,147,178)(H,148,179)(H,149,189)(H,150,193)(H,151,186)(H,152,195)(H,153,187)(H,154,194)(H,155,200)(H,156,192)(H,157,185)(H,158,191)(H,159,201)(H,160,202)(H,161,203)(H,162,196)(H,163,199)(H,164,198)(H,165,188)(H,166,190)(H,180,181)(H4,135,136,139)(H4,137,138,140)/t65-,66-,67+,68+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,99-,100-,101-,102-,103-/m0/s1
Standard InChI Key: RPUOSGCRCJDFKV-KGBDZRCWSA-N
Molfile:
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82141 1 0
117100 1 0
63 57 1 0
20191 2 0
144 76 2 0
25 69 1 6
185 4 2 0
124203 1 0
123176 2 0
119 66 1 1
73 35 1 0
105 52 1 0
21163 1 0
117 51 1 0
189156 1 0
18 43 1 0
136200 1 0
112 23 2 0
66211 1 0
81154 2 0
123157 1 0
53148 1 0
141 83 2 0
182 95 1 0
203151 1 0
111 86 1 0
115 2 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: 3096.69 | Molecular Weight (Monoisotopic): 3094.3526 | 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):