| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2146702
Max Phase: Preclinical
Molecular Formula: C32H34ClN3O4
Molecular Weight: 560.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(Cn2c(=O)c3cc(Cl)ccc3n(Cc3ccccc3-c3ccccc3)c2=O)CC1
Standard InChI: InChI=1S/C32H34ClN3O4/c1-32(2,3)40-31(39)34-17-15-22(16-18-34)20-36-29(37)27-19-25(33)13-14-28(27)35(30(36)38)21-24-11-7-8-12-26(24)23-9-5-4-6-10-23/h4-14,19,22H,15-18,20-21H2,1-3H3
Standard InChI Key: PPRMQHBVNPICQX-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma brucei brucei 13300 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: 560.09 | Molecular Weight (Monoisotopic): 559.2238 | AlogP: 6.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.54 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.20 | CX LogD: 6.20 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.29 | Np Likeness Score: -1.18 |
References
| 1. Clark RL, Clements CJ, Barrett MP, Mackay SP, Rathnam RP, Owusu-Dapaah G, Spencer J, Huggan JK.. (2012) Identification and development of the 1,4-benzodiazepin-2-one and quinazoline-2,4-dione scaffolds as submicromolar inhibitors of HAT., 20 (20): [PMID:22985960] [10.1016/j.bmc.2012.08.049] |
Source
Source(1):