| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4852133
Max Phase: Preclinical
Molecular Formula: C20H35F6N7O7
Molecular Weight: 371.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCN[C@@H](CCNC(=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/C16H33N7O3.2C2HF3O2/c1-3-9-20-12(7-10-21-16(18)19)14(25)23-13(6-4-5-8-17)15(26)22-11(2)24;2*3-2(4,5)1(6)7/h12-13,20H,3-10,17H2,1-2H3,(H,23,25)(H4,18,19,21)(H,22,24,26);2*(H,6,7)/t12-,13-;;/m0../s1
Standard InChI Key: CXZJZTUWHZBXFL-NJHZPMQHSA-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: 371.49 | Molecular Weight (Monoisotopic): 371.2645 | AlogP: -1.50 | #Rotatable Bonds: 13 |
| 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: 11.49 | CX Basic pKa: 12.14 | CX LogP: -2.97 | CX LogD: -7.82 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.12 | Np Likeness Score: 0.22 |
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):