| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA173962
Max Phase: Preclinical
Molecular Formula: C22H21N3O3S
Molecular Weight: 407.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)c2nccs2)oc2cccc(OCCCNCc3cccnc3)c12
Standard InChI: InChI=1S/C22H21N3O3S/c1-15-19-17(27-11-4-9-24-14-16-5-3-8-23-13-16)6-2-7-18(19)28-21(15)20(26)22-25-10-12-29-22/h2-3,5-8,10,12-13,24H,4,9,11,14H2,1H3
Standard InChI Key: UEJDVRHNCIBADI-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 |
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Rattus norvegicus 775804 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 407.50 | Molecular Weight (Monoisotopic): 407.1304 | AlogP: 4.38 | #Rotatable Bonds: 9 |
| Polar Surface Area: 77.25 | Molecular Species: BASE | HBA: 7 | 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: 3.11 | CX LogD: 1.79 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: -1.07 |
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] |
Source
Source(1):