| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2262509
Max Phase: Preclinical
Molecular Formula: C25H23N3O3
Molecular Weight: 413.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(COc2ccc(C#N)cc2)oc2cccc(OCCNCc3cccnc3)c12
Standard InChI: InChI=1S/C25H23N3O3/c1-18-24(17-30-21-9-7-19(14-26)8-10-21)31-23-6-2-5-22(25(18)23)29-13-12-28-16-20-4-3-11-27-15-20/h2-11,15,28H,12-13,16-17H2,1H3
Standard InChI Key: UKSBNOOMWVYFOQ-UHFFFAOYSA-N
Associated Targets(non-human)
Peptide N-myristoyltransferase 1 193 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: 413.48 | Molecular Weight (Monoisotopic): 413.1739 | AlogP: 4.76 | #Rotatable Bonds: 9 |
| Polar Surface Area: 80.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.47 | CX LogP: 3.97 | CX LogD: 2.87 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -0.96 |
References
| 1. Deokar HS, Puranik P, Kulkarni VM. (2009) QSAR analysis of N-myristoyltransferase inhibitors: antifungal activity of benzofurans, 18 (3): [10.1007/s00044-008-9120-5] |
Source
Source(1):