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SID24828341
ID: ALA1541183
Chembl Id: CHEMBL1541183
PubChem CID: 2343908
Max Phase: Preclinical
Molecular Formula: C13H13N3O2S
Molecular Weight: 275.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(NC(=S)NCCc1ccccn1)c1ccco1
Standard InChI: InChI=1S/C13H13N3O2S/c17-12(11-5-3-9-18-11)16-13(19)15-8-6-10-4-1-2-7-14-10/h1-5,7,9H,6,8H2,(H2,15,16,17,19)
Standard InChI Key: YPXZJSXSTZYGAV-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: 275.33 | Molecular Weight (Monoisotopic): 275.0728 | AlogP: 1.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.50 | CX Basic pKa: 4.55 | CX LogP: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -2.47 |
References
| 1. PubChem BioAssay data set, |
