ID: ALA5306424
Max Phase: Preclinical
Molecular Formula: C23H26N2O2
Molecular Weight: 362.47
Associated Items:
Representations
Canonical SMILES: O=C(OC1CN2CCC1CC2)C1NCc2ccccc2C1c1ccccc1
Standard InChI: InChI=1S/C23H26N2O2/c26-23(27-20-15-25-12-10-16(20)11-13-25)22-21(17-6-2-1-3-7-17)19-9-5-4-8-18(19)14-24-22/h1-9,16,20-22,24H,10-15H2
Standard InChI Key: IGCKSKSSHBPKHO-UHFFFAOYSA-N
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 362.47 | Molecular Weight (Monoisotopic): 362.1994 | AlogP: 2.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.88 | CX LogP: 3.28 | CX LogD: 1.78 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.85 | Np Likeness Score: 0.40 |
References
| 1. Zimmermann M, Zimmermann-Kogadeeva M, Wegmann R, Goodman AL.. (2019) Mapping human microbiome drug metabolism by gut bacteria and their genes., 570 (7762): [PMID:31158845] [10.1038/s41586-019-1291-3] |
Source
Source(1):