| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1951282
Max Phase: Preclinical
Molecular Formula: C19H30N6O2S
Molecular Weight: 406.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCC2CCN(C)CC2)nc1
Standard InChI: InChI=1S/C19H30N6O2S/c1-14-19(15(2)25(4)22-14)23-28(26,27)17-5-6-18(21-13-17)20-10-7-16-8-11-24(3)12-9-16/h5-6,13,16,23H,7-12H2,1-4H3,(H,20,21)
Standard InChI Key: ZLYXHAOYNACFLW-UHFFFAOYSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 1 643 Activities
Associated Targets(non-human)
Glycylpeptide N-tetradecanoyltransferase 506 Activities
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Glycylpeptide N-tetradecanoyltransferase 27 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 |
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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: 406.56 | Molecular Weight (Monoisotopic): 406.2151 | AlogP: 2.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.15 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.58 | CX Basic pKa: 9.37 | CX LogP: -0.40 | CX LogD: -0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -1.94 |
References
| 1. Brand S, Cleghorn LA, McElroy SP, Robinson DA, Smith VC, Hallyburton I, Harrison JR, Norcross NR, Spinks D, Bayliss T, Norval S, Stojanovski L, Torrie LS, Frearson JA, Brenk R, Fairlamb AH, Ferguson MA, Read KD, Wyatt PG, Gilbert IH.. (2012) Discovery of a novel class of orally active trypanocidal N-myristoyltransferase inhibitors., 55 (1): [PMID:22148754] [10.1021/jm201091t] |
| 2. (2015) N-myristoyl transferase inhibitors, |
Source
Source(2):