The store will not work correctly when cookies are disabled.
ID: ALA2386062
Max Phase: Preclinical
Molecular Formula: C14H19N3O3S
Molecular Weight: 309.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(=S)Nc1ccc(C(=O)NCC(=O)O)cc1
Standard InChI: InChI=1S/C14H19N3O3S/c1-2-3-8-15-14(21)17-11-6-4-10(5-7-11)13(20)16-9-12(18)19/h4-7H,2-3,8-9H2,1H3,(H,16,20)(H,18,19)(H2,15,17,21)
Standard InChI Key: HJBJIEDGUSICBS-UHFFFAOYSA-N
Associated Targets(non-human)
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: 309.39 | Molecular Weight (Monoisotopic): 309.1147 | AlogP: 1.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.46 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.40 | CX Basic pKa: | CX LogP: 1.87 | CX LogD: -1.54 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: -1.46 |
References
| 1. Abbas SY, El-Sharief MA, Basyouni WM, Basyouni WM, Fakhr IM, El-Gammal EW.. (2013) Thiourea derivatives incorporating a hippuric acid moiety: synthesis and evaluation of antibacterial and antifungal activities., 64 [PMID:23644194] [10.1016/j.ejmech.2013.04.002] |
