| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1288805
Max Phase: Preclinical
Molecular Formula: C16H22N2
Molecular Weight: 242.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC1NCCc2c1[nH]c1ccccc21
Standard InChI: InChI=1S/C16H22N2/c1-2-3-4-9-15-16-13(10-11-17-15)12-7-5-6-8-14(12)18-16/h5-8,15,17-18H,2-4,9-11H2,1H3
Standard InChI Key: KRIGKLNSWXBHRW-UHFFFAOYSA-N
Associated Targets(non-human)
Isocitrate lyase 219 Activities
Sortase A 641 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 242.37 | Molecular Weight (Monoisotopic): 242.1783 | AlogP: 3.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 27.82 | Molecular Species: BASE | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 3.86 | CX LogD: 1.98 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: 0.90 |
References
| 1. Lee YJ, Han YR, Park W, Nam SH, Oh KB, Lee HS.. (2010) Synthetic analogs of indole-containing natural products as inhibitors of sortase A and isocitrate lyase., 20 (23): [PMID:21035332] [10.1016/j.bmcl.2010.10.029] |
Source
Source(1):