ID: ALA4091631
Max Phase: Preclinical
Molecular Formula: C15H16BrClN4S2
Molecular Weight: 431.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: S=C(NNC(=S)NC1CC2C=CC1C2)Nc1ccc(Br)c(Cl)c1
Standard InChI: InChI=1S/C15H16BrClN4S2/c16-11-4-3-10(7-12(11)17)18-14(22)20-21-15(23)19-13-6-8-1-2-9(13)5-8/h1-4,7-9,13H,5-6H2,(H2,18,20,22)(H2,19,21,23)
Standard InChI Key: GAQHIVHFFHJUMD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 431.81 | Molecular Weight (Monoisotopic): 429.9688 | AlogP: 3.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.91 | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.33 | Np Likeness Score: -1.59 |
| 1. (2013) TASPASE1 inhibitors and their uses, |
Source(1):
