ID: ALA4782240
PubChem CID: 162665116
Max Phase: Preclinical
Molecular Formula: C64H94N22O22S4
Molecular Weight: 1651.86
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)NC(=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)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/C64H94N22O22S4/c1-5-28(2)49-62(106)81-39(50(67)94)22-109-111-25-42-59(103)80-38(21-87)56(100)79-37(15-32-20-69-27-71-32)64(108)85-12-6-8-43(85)60(104)73-30(4)52(96)82-41(24-112-110-23-40(57(101)83-42)74-46(89)18-65)58(102)77-34(16-45(66)88)54(98)72-29(3)51(95)76-35(17-48(92)93)55(99)78-36(14-31-19-68-26-70-31)63(107)86-13-7-9-44(86)61(105)75-33(53(97)84-49)10-11-47(90)91/h19-20,26-30,33-44,49,87H,5-18,21-25,65H2,1-4H3,(H2,66,88)(H2,67,94)(H,68,70)(H,69,71)(H,72,98)(H,73,104)(H,74,89)(H,75,105)(H,76,95)(H,77,102)(H,78,99)(H,79,100)(H,80,103)(H,81,106)(H,82,96)(H,83,101)(H,84,97)(H,90,91)(H,92,93)/t28-,29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,49-/m0/s1
Standard InChI Key: COZVHBUGZWPRHB-SCMHGXSGSA-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 |
|---|
| 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: 1651.86 | Molecular Weight (Monoisotopic): 1650.5796 | 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):