| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4068341
Max Phase: Preclinical
Molecular Formula: C21H26N2O3
Molecular Weight: 354.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(CO)c(C)c(-c2ccc(N3CCC(CC(=O)O)CC3)nc2)c1
Standard InChI: InChI=1S/C21H26N2O3/c1-14-9-18(13-24)15(2)19(10-14)17-3-4-20(22-12-17)23-7-5-16(6-8-23)11-21(25)26/h3-4,9-10,12,16,24H,5-8,11,13H2,1-2H3,(H,25,26)
Standard InChI Key: DZWWPVOYLWXVEH-UHFFFAOYSA-N
Associated Targets(non-human)
Haemophilus influenzae 8812 Activities
Molecule Features
| Natural Product: No | 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 |
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: 354.45 | Molecular Weight (Monoisotopic): 354.1943 | AlogP: 3.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.66 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.36 | CX Basic pKa: 6.94 | CX LogP: 1.96 | CX LogD: 1.39 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.86 | Np Likeness Score: -0.82 |
References
| 1. Johnson CN, Erlanson DA, Jahnke W, Mortenson PN, Rees DC.. (2018) Fragment-to-Lead Medicinal Chemistry Publications in 2016., 61 (5): [PMID:29087197] [10.1021/acs.jmedchem.7b01298] |
Source
Source(1):