| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2262496
Max Phase: Preclinical
Molecular Formula: C22H26N2O4
Molecular Weight: 382.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1oc2cccc(OCCNCc3cccnc3)c2c1C(C)C
Standard InChI: InChI=1S/C22H26N2O4/c1-4-26-22(25)21-19(15(2)3)20-17(8-5-9-18(20)28-21)27-12-11-24-14-16-7-6-10-23-13-16/h5-10,13,15,24H,4,11-12,14H2,1-3H3
Standard InChI Key: YMBGRJKDDSBICR-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: 382.46 | Molecular Weight (Monoisotopic): 382.1893 | AlogP: 4.30 | #Rotatable Bonds: 9 |
| Polar Surface Area: 73.59 | 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: 3.64 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -0.72 |
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):