| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285684
Max Phase: Preclinical
Molecular Formula: C16H19N3O4
Molecular Weight: 317.35
Associated Items:
Representations
Canonical SMILES: CC1(C)Oc2cc3nonc3cc2[C@@H](N2CCCCC2=O)[C@@H]1O
Standard InChI: InChI=1S/C16H19N3O4/c1-16(2)15(21)14(19-6-4-3-5-13(19)20)9-7-10-11(18-23-17-10)8-12(9)22-16/h7-8,14-15,21H,3-6H2,1-2H3/t14-,15+/m1/s1
Standard InChI Key: KMXPHBJUGYLXDM-CABCVRRESA-N
Associated Targets(non-human)
Canis familiaris 36305 Activities
Molecule Features
| Natural Product: No | 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: 317.35 | Molecular Weight (Monoisotopic): 317.1376 | AlogP: 1.81 | #Rotatable Bonds: 1 |
| Polar Surface Area: 88.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.24 | CX Basic pKa: | CX LogP: 0.96 | CX LogD: 0.96 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: 0.37 |
References
| 1. Mancini RS, Barden CJ, Weaver DF, Reed MA.. (2021) Furazans in Medicinal Chemistry., 64 (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901] |
Source
Source(1):