ID: ALA4753461
PubChem CID: 162653886
Max Phase: Preclinical
Molecular Formula: C63H92N22O22S4
Molecular Weight: 1637.83
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)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/C63H92N22O22S4/c1-27(2)48-61(105)76-34(16-47(91)92)53(97)77-35(13-30-18-67-25-69-30)62(106)85-12-6-8-43(85)60(104)74-32(9-10-46(89)90)52(96)71-28(3)50(94)80-38(49(66)93)21-108-110-24-41-58(102)79-37(20-86)55(99)78-36(14-31-19-68-26-70-31)63(107)84-11-5-7-42(84)59(103)72-29(4)51(95)81-40(57(101)75-33(15-44(65)87)54(98)83-48)23-111-109-22-39(56(100)82-41)73-45(88)17-64/h18-19,25-29,32-43,48,86H,5-17,20-24,64H2,1-4H3,(H2,65,87)(H2,66,93)(H,67,69)(H,68,70)(H,71,96)(H,72,103)(H,73,88)(H,74,104)(H,75,101)(H,76,105)(H,77,97)(H,78,99)(H,79,102)(H,80,94)(H,81,95)(H,82,100)(H,83,98)(H,89,90)(H,91,92)/t28-,29-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,48-/m0/s1
Standard InChI Key: LAYZTDRTQXNQQB-HWNMGPOWSA-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: 1637.83 | Molecular Weight (Monoisotopic): 1636.5639 | 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):