ID: ALA4203617
PubChem CID: 145976278
Max Phase: Preclinical
Molecular Formula: C58H92N18O18S5
Molecular Weight: 1489.82
Molecule Type: Small molecule
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](CO)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/C58H92N18O18S5/c1-7-28(4)44-56(92)70-36(45(60)81)22-96-98-24-38-51(87)68-34(20-78)49(85)66-32(16-30-18-61-26-62-30)57(93)75-13-8-10-40(75)53(89)73-43(27(2)3)55(91)72-39(25-99-97-23-37(50(86)71-38)64-42(80)17-59)52(88)67-33(19-77)48(84)63-29(5)46(82)65-31(12-15-95-6)47(83)69-35(21-79)58(94)76-14-9-11-41(76)54(90)74-44/h18,26-29,31-41,43-44,77-79H,7-17,19-25,59H2,1-6H3,(H2,60,81)(H,61,62)(H,63,84)(H,64,80)(H,65,82)(H,66,85)(H,67,88)(H,68,87)(H,69,83)(H,70,92)(H,71,86)(H,72,91)(H,73,89)(H,74,90)/t28-,29-,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,43-,44-/m0/s1
Standard InChI Key: XYNXUMFICNCKEN-YYMPTMNFSA-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: Small molecule | 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: 1489.82 | Molecular Weight (Monoisotopic): 1488.5441 | 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):