| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3237441
Max Phase: Preclinical
Molecular Formula: C23H27N5O2S
Molecular Weight: 437.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c(C)c1CCc1nnc(-c2sc3ccccc3c2OC2CCNCC2)o1
Standard InChI: InChI=1S/C23H27N5O2S/c1-14-17(15(2)28(3)27-14)8-9-20-25-26-23(30-20)22-21(29-16-10-12-24-13-11-16)18-6-4-5-7-19(18)31-22/h4-7,16,24H,8-13H2,1-3H3
Standard InChI Key: DNIIONVZOFIGID-UHFFFAOYSA-N
Associated Targets(non-human)
Glycylpeptide N-tetradecanoyltransferase 128 Activities
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 437.57 | Molecular Weight (Monoisotopic): 437.1885 | AlogP: 4.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.00 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 2.50 | CX LogD: 0.14 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.37 |
References
| 1. Rackham MD, Brannigan JA, Rangachari K, Meister S, Wilkinson AJ, Holder AA, Leatherbarrow RJ, Tate EW.. (2014) Design and synthesis of high affinity inhibitors of Plasmodium falciparum and Plasmodium vivax N-myristoyltransferases directed by ligand efficiency dependent lipophilicity (LELP)., 57 (6): [PMID:24641010] [10.1021/jm500066b] |
Source
Source(1):