ID: ALA4207977
PubChem CID: 145977209
Max Phase: Preclinical
Molecular Formula: C59H92N18O19S5
Molecular Weight: 1517.83
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)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)C)C(=O)N2
Standard InChI: InChI=1S/C59H92N18O19S5/c1-7-28(4)45-57(94)71-36(46(61)83)22-98-100-24-38-53(90)69-34(20-78)50(87)68-33(16-30-19-62-26-63-30)58(95)76-13-8-10-40(76)54(91)74-44(27(2)3)56(93)73-39(25-101-99-23-37(51(88)72-38)65-42(80)18-60)52(89)67-32(17-43(81)82)49(86)64-29(5)47(84)66-31(12-15-97-6)48(85)70-35(21-79)59(96)77-14-9-11-41(77)55(92)75-45/h19,26-29,31-41,44-45,78-79H,7-18,20-25,60H2,1-6H3,(H2,61,83)(H,62,63)(H,64,86)(H,65,80)(H,66,84)(H,67,89)(H,68,87)(H,69,90)(H,70,85)(H,71,94)(H,72,88)(H,73,93)(H,74,91)(H,75,92)(H,81,82)/t28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,44+,45-/m0/s1
Standard InChI Key: ZHYGWCVMUOCJLZ-ZYXKLSSISA-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: 1517.83 | Molecular Weight (Monoisotopic): 1516.5390 | 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. Yu J, Zhu X, Harvey PJ, Kaas Q, Zhangsun D, Craik DJ, Luo S.. (2018) Single Amino Acid Substitution in α-Conotoxin TxID Reveals a Specific α3β4 Nicotinic Acetylcholine Receptor Antagonist., 61 (20): [PMID:30252466] [10.1021/acs.jmedchem.8b00967] |
Source(1):