Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4218406
Max Phase: Preclinical
Molecular Formula: C59H94N18O17S5
Molecular Weight: 1487.84
Molecule Type: Small molecule
Associated Items:
ID: ALA4218406
Max Phase: Preclinical
Molecular Formula: C59H94N18O17S5
Molecular Weight: 1487.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)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/C59H94N18O17S5/c1-8-29(5)45-57(92)71-37(46(61)81)23-96-98-25-39-53(88)69-35(21-78)50(85)68-34(18-31-20-62-27-63-31)58(93)76-15-10-12-41(76)54(89)74-44(28(3)4)56(91)73-40(26-99-97-24-38(51(86)72-39)65-43(80)19-60)52(87)66-32(9-2)48(83)64-30(6)47(82)67-33(14-17-95-7)49(84)70-36(22-79)59(94)77-16-11-13-42(77)55(90)75-45/h20,27-30,32-42,44-45,78-79H,8-19,21-26,60H2,1-7H3,(H2,61,81)(H,62,63)(H,64,83)(H,65,80)(H,66,87)(H,67,82)(H,68,85)(H,69,88)(H,70,84)(H,71,92)(H,72,86)(H,73,91)(H,74,89)(H,75,90)/t29-,30-,32?,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,44-,45-/m0/s1
Standard InChI Key: ABAKEZMBVCLREC-KGPNTHSWSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 1487.84 | Molecular Weight (Monoisotopic): 1486.5648 | 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):