ID: ALA380352
Chembl Id: CHEMBL380352
Cas Number: 630-87-5
PubChem CID: 168927
Max Phase: Preclinical
Molecular Formula: C38H40N4O2
Molecular Weight: 584.76
Molecule Type: Small molecule
Associated Items:
Synonyms: Caracurine V | Caracurine V|630-87-5|CHEBI:3382|(1R,9R,16S,18R,19R,20S,21R,29R,36S,38R,39R,40S)-10,30-dioxa-8,15,28,35-tetrazatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene|CHEMBL380352|C09100|BDBM50025037|Q27106055
Canonical SMILES: C1=C2CN3CC[C@]45c6ccccc6N6[C@@H]7OCC=C8CN9CC[C@]%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@H]35)[C@H]%10[C@H]7[C@H]8C[C@H]9%11
Standard InChI: InChI=1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1
Standard InChI Key: CIRUUTNLDXXBKU-HCKBHOMASA-N
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| Natural Product: Yes | 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 |
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| Molecular Weight: 584.76 | Molecular Weight (Monoisotopic): 584.3151 | AlogP: 4.27 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 31.42 | Molecular Species: BASE | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.81 | CX LogP: 4.39 | CX LogD: 0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.43 | Np Likeness Score: 1.51 |
| 1. Zlotos DP, Buller S, Stiefl N, Baumann K, Mohr K.. (2004) Probing the pharmacophore for allosteric ligands of muscarinic M2 receptors: SAR and QSAR studies in a series of bisquaternary salts of caracurine V and related ring systems., 47 (14): [PMID:15214783] [10.1021/jm0311341] |
| 2. Zlotos DP, Tränkle C, Abdelrahman A, Gündisch D, Radacki K, Braunschweig H, Mohr K.. (2006) 6H,13H-Pyrazino[1,2-a;4,5-a']diindole analogs: probing the pharmacophore for allosteric ligands of muscarinic M2 receptors., 16 (6): [PMID:16387499] [10.1016/j.bmcl.2005.12.030] |
| 3. Zlotos DP, Tränkle C, Holzgrabe U, Gündisch D, Jensen AA.. (2014) Semisynthetic analogues of toxiferine I and their pharmacological properties at α7 nAChRs, muscle-type nAChRs, and the allosteric binding site of muscarinic M2 receptors., 77 (9): [PMID:25192059] [10.1021/np500259j] |
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