| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4872142
Max Phase: Preclinical
Molecular Formula: C21H37F6N7O7
Molecular Weight: 385.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NC(C)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C17H35N7O3.2C2HF3O2/c1-3-10-21-13(8-6-11-22-17(19)20)15(26)24-14(7-4-5-9-18)16(27)23-12(2)25;2*3-2(4,5)1(6)7/h13-14,21H,3-11,18H2,1-2H3,(H,24,26)(H4,19,20,22)(H,23,25,27);2*(H,6,7)/t13-,14-;;/m0../s1
Standard InChI Key: OHJCPMUQJCGTSV-AXEKQOJOSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M2 10671 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 385.51 | Molecular Weight (Monoisotopic): 385.2801 | AlogP: -1.11 | #Rotatable Bonds: 14 |
| Polar Surface Area: 175.22 | Molecular Species: BASE | HBA: 6 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.62 | CX Basic pKa: 12.10 | CX LogP: -2.43 | CX LogD: -7.94 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.11 | Np Likeness Score: 0.20 |
References
| 1. Weinhart CG, Wifling D, Schmidt MF, Neu E, Höring C, Clark T, Gmeiner P, Keller M.. (2021) Dibenzodiazepinone-type muscarinic receptor antagonists conjugated to basic peptides: Impact of the linker moiety and unnatural amino acids on M2R selectivity., 213 [PMID:33571911] [10.1016/j.ejmech.2021.113159] |
Source
Source(1):