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ID: ALA4299744
Max Phase: Preclinical
Molecular Formula: C18H18BrN3OS
Molecular Weight: 404.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N[S+]([O-])c2ccc(Br)cc2)c(Cc2ccccc2)nn1C
Standard InChI: InChI=1S/C18H18BrN3OS/c1-13-18(21-24(23)16-10-8-15(19)9-11-16)17(20-22(13)2)12-14-6-4-3-5-7-14/h3-11,21H,12H2,1-2H3
Standard InChI Key: NJHUFKWAEGXZGO-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 109 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: 404.33 | Molecular Weight (Monoisotopic): 403.0354 | AlogP: 4.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.16 | CX Basic pKa: 2.16 | CX LogP: 3.48 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -0.93 |
References
| 1. (2015) N-myristoyl transferase inhibitors, |
Source
Source(1):