| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA576572
Max Phase: Preclinical
Molecular Formula: C21H26ClN3O3
Molecular Weight: 403.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)C(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
Standard InChI: InChI=1S/C21H26ClN3O3/c1-3-11-24(12-4-2)21(28)23-18-13-14(9-10-17(18)22)25-19(26)15-7-5-6-8-16(15)20(25)27/h9-10,13H,3-8,11-12H2,1-2H3,(H,23,28)
Standard InChI Key: JMXZYVMVPNAQRX-UHFFFAOYSA-N
Associated Targets(non-human)
Protoporphyrinogen oxidase 25 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: 403.91 | Molecular Weight (Monoisotopic): 403.1663 | AlogP: 4.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.72 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.91 | CX Basic pKa: 1.18 | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -1.54 |
References
| 1. Zhang L, Hao GF, Tan Y, Xi Z, Huang MZ, Yang GF.. (2009) Bioactive conformation analysis of cyclic imides as protoporphyrinogen oxidase inhibitor by combining DFT calculations, QSAR and molecular dynamic simulations., 17 (14): [PMID:19540767] [10.1016/j.bmc.2009.06.003] |
Source
Source(1):