ID: ALA4870603
PubChem CID: 164622926
Max Phase: Preclinical
Molecular Formula: C119H186N36O39S6
Molecular Weight: 2937.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
Standard InChI: InChI=1S/C119H186N36O39S6/c1-52(2)35-69(115(190)153-32-20-27-79(153)109(184)149-90(55(7)8)118(193)194)134-84(165)43-130-96(171)67(37-80(122)161)138-97(172)65(24-17-31-126-119(124)125)137-113(188)92(57(10)158)151-106(181)76-51-200-198-49-74-103(178)139-68(38-81(123)162)100(175)152-94(59(12)160)117(192)155-34-18-25-77(155)107(182)131-44-85(166)135-72-47-196-195-46-62(121)95(170)129-42-83(164)133-66(28-29-87(168)169)99(174)150-93(58(11)159)114(189)145-75(105(180)147-88(53(3)4)110(185)132-40-82(163)128-41-86(167)146-91(56(9)157)112(187)144-74)50-199-197-48-73(142-98(173)64(136-102(72)177)23-15-16-30-120)104(179)141-71(45-156)101(176)140-70(36-60-39-127-63-22-14-13-21-61(60)63)116(191)154-33-19-26-78(154)108(183)148-89(54(5)6)111(186)143-76/h13-14,21-22,39,52-59,62,64-79,88-94,127,156-160H,15-20,23-38,40-51,120-121H2,1-12H3,(H2,122,161)(H2,123,162)(H,128,163)(H,129,170)(H,130,171)(H,131,182)(H,132,185)(H,133,164)(H,134,165)(H,135,166)(H,136,177)(H,137,188)(H,138,172)(H,139,178)(H,140,176)(H,141,179)(H,142,173)(H,143,186)(H,144,187)(H,145,189)(H,146,167)(H,147,180)(H,148,183)(H,149,184)(H,150,174)(H,151,181)(H,152,175)(H,168,169)(H,193,194)(H4,124,125,126)/t56-,57-,58-,59-,62+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,88+,89+,90+,91+,92+,93+,94+/m1/s1
Standard InChI Key: KXVHZUQGYBMICH-LORAGRMGSA-N
Molfile:
RDKit 2D
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M END| 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: 2937.41 | Molecular Weight (Monoisotopic): 2935.2002 | 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. Muratspahić E, Tomašević N, Nasrollahi-Shirazi S, Gattringer J, Emser FS, Freissmuth M, Gruber CW.. (2021) Plant-Derived Cyclotides Modulate κ-Opioid Receptor Signaling., 84 (8.0): [PMID:34308635] [10.1021/acs.jnatprod.1c00301] |
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