ID: ALA4063845
Max Phase: Preclinical
Molecular Formula: C18H16Cl4N4O2S
Molecular Weight: 494.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CO/N=C/c1ccc(Cl)cc1Cl)NNCCC(=S)Nc1cc(Cl)ccc1Cl
Standard InChI: InChI=1S/C18H16Cl4N4O2S/c19-12-2-1-11(15(22)7-12)9-24-28-10-17(27)26-23-6-5-18(29)25-16-8-13(20)3-4-14(16)21/h1-4,7-9,23H,5-6,10H2,(H,25,29)(H,26,27)/b24-9+
Standard InChI Key: OBMFCIGMZFCVSS-PGGKNCGUSA-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: 494.23 | Molecular Weight (Monoisotopic): 491.9748 | AlogP: 5.10 | #Rotatable Bonds: 9 |
| Polar Surface Area: 74.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.58 | CX Basic pKa: 3.66 | CX LogP: 5.13 | CX LogD: 5.13 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.20 | Np Likeness Score: -1.69 |
| 1. (2013) TASPASE1 inhibitors and their uses, |
Source(1):
