| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2228310
Max Phase: Preclinical
Molecular Formula: C20H15ClN2O4S2
Molecular Weight: 446.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(C)Sc1nc2cc(N3C(=O)c4ccccc4C3=O)c(Cl)cc2s1
Standard InChI: InChI=1S/C20H15ClN2O4S2/c1-3-27-19(26)10(2)28-20-22-14-9-15(13(21)8-16(14)29-20)23-17(24)11-6-4-5-7-12(11)18(23)25/h4-10H,3H2,1-2H3
Standard InChI Key: HETQMQNUBJIVCQ-UHFFFAOYSA-N
Associated Targets(Human)
Protoporphyrinogen oxidase 208 Activities
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: 446.94 | Molecular Weight (Monoisotopic): 446.0162 | AlogP: 4.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.57 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.64 | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.32 | Np Likeness Score: -1.70 |
References
| 1. Jiang LL, Zuo Y, Wang ZF, Tan Y, Wu QY, Xi Z, Yang GF.. (2011) Design and syntheses of novel N-(benzothiazol-5-yl)-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione and N-(benzothiazol-5-yl)isoindoline-1,3-dione as potent protoporphyrinogen oxidase inhibitors., 59 (11): [PMID:21517076] [10.1021/jf200616y] |
Source
Source(1):