ID: ALA4081935
PubChem CID: 137645998
Max Phase: Preclinical
Molecular Formula: C57H92N18O18S5
Molecular Weight: 1477.81
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](CCCSC)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)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N2
Standard InChI: InChI=1S/C57H92N18O18S5/c1-8-27(4)43-56(92)70-36(44(59)80)21-95-97-23-38-52(88)68-34(19-77)50(86)66-32(15-30-17-60-25-61-30)48(84)62-29(6)46(82)73-42(26(2)3)55(91)72-39(24-98-96-22-37(51(87)71-38)64-41(79)16-58)53(89)67-33(18-76)49(85)63-28(5)45(81)65-31(11-10-14-94-7)47(83)69-35(20-78)57(93)75-13-9-12-40(75)54(90)74-43/h17,25-29,31-40,42-43,76-78H,8-16,18-24,58H2,1-7H3,(H2,59,80)(H,60,61)(H,62,84)(H,63,85)(H,64,79)(H,65,81)(H,66,86)(H,67,89)(H,68,88)(H,69,83)(H,70,92)(H,71,87)(H,72,91)(H,73,82)(H,74,90)/t27-,28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,42-,43-/m0/s1
Standard InChI Key: WLHWATPJJBBRHB-DMQBUCSQSA-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: 1477.81 | Molecular Weight (Monoisotopic): 1476.5441 | 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. Wu Y, Zhangsun D, Zhu X, Kaas Q, Zhangsun M, Harvey PJ, Craik DJ, McIntosh JM, Luo S.. (2017) α-Conotoxin [S9A]TxID Potently Discriminates between α3β4 and α6/α3β4 Nicotinic Acetylcholine Receptors., 60 (13): [PMID:28603989] [10.1021/acs.jmedchem.7b00546] |
Source(1):