| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2146705
Max Phase: Preclinical
Molecular Formula: C29H28F3N3O4
Molecular Weight: 425.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(F)(F)F.O=c1c2ccccc2n(Cc2ccccc2-c2ccccc2)c(=O)n1CC1CCNCC1
Standard InChI: InChI=1S/C27H27N3O2.C2HF3O2/c31-26-24-12-6-7-13-25(24)29(27(32)30(26)18-20-14-16-28-17-15-20)19-22-10-4-5-11-23(22)21-8-2-1-3-9-21;3-2(4,5)1(6)7/h1-13,20,28H,14-19H2;(H,6,7)
Standard InChI Key: NTRDZBCXAGBMKR-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: 425.53 | Molecular Weight (Monoisotopic): 425.2103 | AlogP: 3.88 | #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: 4.31 | CX LogD: 1.54 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -0.77 |
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):