| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2146706
Max Phase: Preclinical
Molecular Formula: C29H27ClF3N3O4
Molecular Weight: 459.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(F)(F)F.O=c1c2cc(Cl)ccc2n(Cc2ccccc2-c2ccccc2)c(=O)n1CC1CCNCC1
Standard InChI: InChI=1S/C27H26ClN3O2.C2HF3O2/c28-22-10-11-25-24(16-22)26(32)31(17-19-12-14-29-15-13-19)27(33)30(25)18-21-8-4-5-9-23(21)20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-11,16,19,29H,12-15,17-18H2;(H,6,7)
Standard InChI Key: HFKSBGRNYQPLEY-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: 459.98 | Molecular Weight (Monoisotopic): 459.1714 | AlogP: 4.53 | #Rotatable Bonds: 5 |
| 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: 4.91 | CX LogD: 2.14 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: -0.95 |
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):