| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4076101
Max Phase: Preclinical
Molecular Formula: C32H34FN5O
Molecular Weight: 523.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(/C=C/c2ccccn2)cc1
Standard InChI: InChI=1S/C32H34FN5O/c1-3-37(4-2)18-7-17-35-30-22-29-27(21-28(30)33)32(39)38-19-15-25(31(38)36-29)20-24-11-9-23(10-12-24)13-14-26-8-5-6-16-34-26/h5-6,8-14,16,20-22,35H,3-4,7,15,17-19H2,1-2H3/b14-13+,25-20+
Standard InChI Key: MSOCXYZPEXKTBU-XTZACADRSA-N
Associated Targets(Human)
NME2 Tbio Nucleoside diphosphate kinase 2 (168 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: 523.66 | Molecular Weight (Monoisotopic): 523.2747 | AlogP: 6.19 | #Rotatable Bonds: 10 |
| Polar Surface Area: 63.05 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.94 | CX LogP: 5.04 | CX LogD: 2.55 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.25 | Np Likeness Score: -1.16 |
References
| 1. Wang YQ, Huang ZL, Chen SB, Wang CX, Shan C, Yin QK, Ou TM, Li D, Gu LQ, Tan JH, Huang ZS.. (2017) Design, Synthesis, and Evaluation of New Selective NM23-H2 Binders as c-MYC Transcription Inhibitors via Disruption of the NM23-H2/G-Quadruplex Interaction., 60 (16): [PMID:28714689] [10.1021/acs.jmedchem.7b00421] |
Source
Source(1):