| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA170807
Max Phase: Preclinical
Molecular Formula: C25H25N3O3
Molecular Weight: 415.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C)nc1
Standard InChI: InChI=1S/C25H25N3O3/c1-17-9-10-20(28-14-17)24(29)25-18(2)23-21(7-3-8-22(23)31-25)30-13-5-12-27-16-19-6-4-11-26-15-19/h3-4,6-11,14-15,27H,5,12-13,16H2,1-2H3
Standard InChI Key: DRSIHXSBXYQZDQ-UHFFFAOYSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 241 Activities
Associated Targets(non-human)
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Peptide N-myristoyltransferase 1 193 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 415.49 | Molecular Weight (Monoisotopic): 415.1896 | AlogP: 4.63 | #Rotatable Bonds: 9 |
| Polar Surface Area: 77.25 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.70 | CX LogP: 3.75 | CX LogD: 2.44 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -1.04 |
References
| 1. Kawasaki K, Masubuchi M, Morikami K, Sogabe S, Aoyama T, Ebiike H, Niizuma S, Hayase M, Fujii T, Sakata K, Shindoh H, Shiratori Y, Aoki Y, Ohtsuka T, Shimma N.. (2003) Design and synthesis of novel benzofurans as a new class of antifungal agents targeting fungal N-myristoyltransferase. Part 3., 13 (1): [PMID:12467623] [10.1016/s0960-894x(02)00844-2] |
| 2. Sheng C, Zhu J, Zhang W, Zhang M, Ji H, Song Y, Xu H, Yao J, Miao Z, Zhou Y, Zhu J, Lü J.. (2007) 3D-QSAR and molecular docking studies on benzothiazole derivatives as Candida albicans N-myristoyltransferase inhibitors., 42 (4): [PMID:17349719] [10.1016/j.ejmech.2006.11.001] |
Source
Source(1):