| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2146704
Max Phase: Preclinical
Molecular Formula: C21H22ClN3O2
Molecular Weight: 383.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2cc(Cl)ccc2n(Cc2ccccc2)c(=O)n1CC1CCNCC1
Standard InChI: InChI=1S/C21H22ClN3O2/c22-17-6-7-19-18(12-17)20(26)25(14-16-8-10-23-11-9-16)21(27)24(19)13-15-4-2-1-3-5-15/h1-7,12,16,23H,8-11,13-14H2
Standard InChI Key: CPSHQPFDMBTDCP-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: 383.88 | Molecular Weight (Monoisotopic): 383.1401 | AlogP: 2.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.03 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.35 | CX LogP: 3.27 | CX LogD: 0.49 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -1.15 |
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):