ID: ALA4785622
PubChem CID: 162668066
Max Phase: Preclinical
Molecular Formula: C64H95N21O21S4
Molecular Weight: 1622.86
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
Standard InChI: InChI=1S/C64H95N21O21S4/c1-6-30(4)50-62(104)79-39(51(66)93)23-107-110-26-42-58(100)78-38(22-86)56(98)77-37(16-33-20-68-28-71-33)64(106)84-13-7-9-43(84)59(101)72-31(5)52(94)80-40(24-108-109-25-41(57(99)81-42)73-45(87)18-65)53(95)69-21-46(88)82-49(29(2)3)61(103)75-35(17-48(91)92)55(97)76-36(15-32-19-67-27-70-32)63(105)85-14-8-10-44(85)60(102)74-34(54(96)83-50)11-12-47(89)90/h19-20,27-31,34-44,49-50,86H,6-18,21-26,65H2,1-5H3,(H2,66,93)(H,67,70)(H,68,71)(H,69,95)(H,72,101)(H,73,87)(H,74,102)(H,75,103)(H,76,97)(H,77,98)(H,78,100)(H,79,104)(H,80,94)(H,81,99)(H,82,88)(H,83,96)(H,89,90)(H,91,92)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,49-,50-/m0/s1
Standard InChI Key: RJJNWILFDKHGKQ-BZLNZXHJSA-N
Molfile:
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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 |
|---|
| 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: 1622.86 | Molecular Weight (Monoisotopic): 1621.5894 | 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. Zhu X,Pan S,Xu M,Zhang L,Yu J,Yu J,Wu Y,Fan Y,Li H,Kasheverov IE,Kudryavtsev DS,Tsetlin VI,Xue Y,Zhangsun D,Wang X,Luo S. (2020) High Selectivity of an α-Conotoxin LvIA Analogue for α3β2 Nicotinic Acetylcholine Receptors Is Mediated by β2 Functionally Important Residues., 63 (22): [PMID:33196189] [10.1021/acs.jmedchem.0c00975] |
Source(1):