ID: ALA3758260
PubChem CID: 127028630
Max Phase: Preclinical
Molecular Formula: C52H77N19O16S4
Molecular Weight: 1352.57
Molecule Type: Protein
Associated Items:
Canonical SMILES: C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Standard InChI: InChI=1S/C52H77N19O16S4/c1-24-40(76)65-30(15-25-18-60-27-8-3-2-7-26(25)27)43(79)63-28(9-4-12-58-51(54)55)42(78)70-36(50(86)87)23-91-90-22-35-47(83)67-32(19-72)44(80)66-31(16-39(74)75)49(85)71-14-6-11-37(71)48(84)64-29(10-5-13-59-52(56)57)41(77)68-34(45(81)61-24)21-89-88-20-33(46(82)69-35)62-38(73)17-53/h2-3,7-8,18,24,28-37,60,72H,4-6,9-17,19-23,53H2,1H3,(H,61,81)(H,62,73)(H,63,79)(H,64,84)(H,65,76)(H,66,80)(H,67,83)(H,68,77)(H,69,82)(H,70,78)(H,74,75)(H,86,87)(H4,54,55,58)(H4,56,57,59)/t24-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
Standard InChI Key: NYTYJMLEJWHHCG-VAYQAVKTSA-N
Molfile:
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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: Protein | 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: 1352.57 | Molecular Weight (Monoisotopic): 1351.4679 | 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 R, Tabassum N, Jiang T.. (2016) Investigation of α-conotoxin unbinding using umbrella sampling., 26 (4): [PMID:26796065] [10.1016/j.bmcl.2016.01.013] |
Source(1):