ID: ALA4878931
Chembl Id: CHEMBL4878931
PubChem CID: 164627797
Max Phase: Preclinical
Molecular Formula: C72H110N26O19S4
Molecular Weight: 1772.10
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)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/C72H110N26O19S4/c1-7-36(6)56-69(115)91-46(57(74)103)27-118-120-29-48-64(110)90-45(26-99)61(107)89-44(21-39-25-79-33-83-39)71(117)98-18-10-13-51(98)66(112)95-55(35(4)5)68(114)93-49(30-121-119-28-47(62(108)92-48)84-52(100)22-73)63(109)87-42(19-37-23-77-31-81-37)60(106)94-54(34(2)3)67(113)86-40(11-8-16-80-72(75)76)58(104)88-43(20-38-24-78-32-82-38)70(116)97-17-9-12-50(97)65(111)85-41(59(105)96-56)14-15-53(101)102/h23-25,31-36,40-51,54-56,99H,7-22,26-30,73H2,1-6H3,(H2,74,103)(H,77,81)(H,78,82)(H,79,83)(H,84,100)(H,85,111)(H,86,113)(H,87,109)(H,88,104)(H,89,107)(H,90,110)(H,91,115)(H,92,108)(H,93,114)(H,94,106)(H,95,112)(H,96,105)(H,101,102)(H4,75,76,80)/t36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-,56-/m0/s1
Standard InChI Key: KGLAXECQSDAPBR-HEUXDZRISA-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: 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: 1772.10 | Molecular Weight (Monoisotopic): 1770.7323 | 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. Hone AJ, Kaas Q, Kearns I, Hararah F, Gajewiak J, Christensen S, Craik DJ, McIntosh JM.. (2021) Computational and Functional Mapping of Human and Rat α6β4 Nicotinic Acetylcholine Receptors Reveals Species-Specific Ligand-Binding Motifs., 64 (3.0): [PMID:33523678] [10.1021/acs.jmedchem.0c01973] |
Source(1):
