| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3133145
Max Phase: Preclinical
Molecular Formula: C19H17F3N4O
Molecular Weight: 374.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1nc(-c2ccc(C(F)(F)F)cc2)n2ccccc12)N1CCNCC1
Standard InChI: InChI=1S/C19H17F3N4O/c20-19(21,22)14-6-4-13(5-7-14)17-24-16(15-3-1-2-10-26(15)17)18(27)25-11-8-23-9-12-25/h1-7,10,23H,8-9,11-12H2
Standard InChI Key: IVMQEKUGZJIVPF-UHFFFAOYSA-N
Associated Targets(non-human)
DNA 1199 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: 374.37 | Molecular Weight (Monoisotopic): 374.1354 | AlogP: 3.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 2.46 | CX LogD: 1.90 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -1.65 |
References
| 1. Kamal A, Ramakrishna G, Ramaiah MJ, Viswanath A, Rao AVS, Bagul C, Mukhopadyay D, Pushpavalli SNCVL, Pal-Bhadra M. (2013) Design, synthesis and biological evaluation of imidazo[1,5-a]pyridinePBD conjugates as potential DNA-directed alkylating agents, 4 (4): [10.1039/C2MD20219K] |
Source
Source(1):