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SID49825780
ID: ALA1349480
Chembl Id: CHEMBL1349480
PubChem CID: 1791313
Max Phase: Preclinical
Molecular Formula: C15H19N3O3S
Molecular Weight: 321.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)c(C)c1
Standard InChI: InChI=1S/C15H19N3O3S/c1-9-3-6-12(10(2)7-9)21-8-13(19)17-18-15(22)16-14(20)11-4-5-11/h3,6-7,11H,4-5,8H2,1-2H3,(H,17,19)(H2,16,18,20,22)
Standard InChI Key: NNGMCMYHQMJNSX-UHFFFAOYSA-N
Associated Targets(Human)
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 |
|---|
Calculated Properties
| Molecular Weight: 321.40 | Molecular Weight (Monoisotopic): 321.1147 | AlogP: 1.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.57 | CX Basic pKa: ┄ | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -2.16 |
References
| 1. PubChem BioAssay data set, |
