ID: ALA4294778
PubChem CID: 145994280
Max Phase: Preclinical
Molecular Formula: C132H197N35O40S6
Molecular Weight: 3106.63
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)C(N)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=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](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](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
Standard InChI: InChI=1S/C132H197N35O40S6/c1-10-63(5)102-127(202)156-86-56-208-209-57-87-121(196)164-105(66(8)171)130(205)158-90-60-212-213-61-91(159-129(204)104(65(7)170)163-113(188)79(38-40-99(180)181)144-97(178)52-141-109(86)184)122(197)160-101(62(3)4)126(201)148-78(37-39-94(136)175)108(183)140-51-96(177)143-75(24-14-17-41-133)110(185)155-88(119(194)151-82(47-69-31-35-72(174)36-32-69)115(190)165-106(67(9)172)132(207)167-45-20-27-92(167)123(198)142-53-98(179)145-87)58-210-211-59-89(157-128(203)103(64(6)11-2)162-124(199)93-28-21-44-166(93)131(206)83(152-117(192)84(54-168)153-120(90)195)48-70-50-139-74-23-13-12-22-73(70)74)118(193)147-76(25-15-18-42-134)111(186)146-77(26-16-19-43-135)112(187)149-80(49-95(137)176)107(182)100(138)125(200)154-85(55-169)116(191)150-81(114(189)161-102)46-68-29-33-71(173)34-30-68/h12-13,22-23,29-36,50,62-67,75-93,100-106,139,168-174H,10-11,14-21,24-28,37-49,51-61,133-135,138H2,1-9H3,(H2,136,175)(H2,137,176)(H,140,183)(H,141,184)(H,142,198)(H,143,177)(H,144,178)(H,145,179)(H,146,186)(H,147,193)(H,148,201)(H,149,187)(H,150,191)(H,151,194)(H,152,192)(H,153,195)(H,154,200)(H,155,185)(H,156,202)(H,157,203)(H,158,205)(H,159,204)(H,160,197)(H,161,189)(H,162,199)(H,163,188)(H,164,196)(H,165,190)(H,180,181)/t63-,64-,65+,66+,67+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,100?,101-,102-,103-,104-,105-,106-/m0/s1
Standard InChI Key: JYOVEIXDEKYBFB-DIFHLVPVSA-N
Molfile:
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99 90 2 0
171112 1 0
18 9 1 0
133156 1 0
212176 1 0
149 70 1 0
108149 1 0
107 57 1 1
64 10 1 0
96 33 2 0
95143 1 0
181 69 1 0
69 23 1 6
89 22 1 0
211 92 1 1
23 18 1 0
14 71 1 0
16191 1 0
205163 2 0
167110 1 0
205129 1 0
75 83 1 0
173141 1 0
2 6 1 0
173 13 1 6
210 60 1 0
43195 1 0
127177 1 0
194 48 1 0
211134 1 0
28 86 1 0
127179 1 6
99181 1 0
17207 1 0
176174 2 0
6 58 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: 3106.63 | Molecular Weight (Monoisotopic): 3104.2781 | 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):