| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4115085
Max Phase: Preclinical
Molecular Formula: C21H24F2N6O2S
Molecular Weight: 462.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c(C)c1NS(=O)(=O)c1c(F)cc(-c2ccnc(N3CCNCC3)c2)cc1F
Standard InChI: InChI=1S/C21H24F2N6O2S/c1-13-20(14(2)28(3)26-13)27-32(30,31)21-17(22)10-16(11-18(21)23)15-4-5-25-19(12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3
Standard InChI Key: XXKYMVWKLNFAHM-UHFFFAOYSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 1 643 Activities
Associated Targets(non-human)
Glycylpeptide N-tetradecanoyltransferase 506 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: 462.53 | Molecular Weight (Monoisotopic): 462.1650 | AlogP: 2.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.15 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.80 | CX Basic pKa: 8.78 | CX LogP: 0.99 | CX LogD: 1.01 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.61 | Np Likeness Score: -1.96 |
References
| 1. (2015) N-myristoyl transferase inhibitors, |
Source
Source(1):