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ID: ALA4112824
Max Phase: Preclinical
Molecular Formula: C20H23N5O3S
Molecular Weight: 413.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1noc(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1
Standard InChI: InChI=1S/C20H23N5O3S/c1-14-20(15(2)28-23-14)24-29(26,27)18-5-3-16(4-6-18)17-7-8-22-19(13-17)25-11-9-21-10-12-25/h3-8,13,21,24H,9-12H2,1-2H3
Standard InChI Key: UZFFELQGDRFCKR-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
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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: 413.50 | Molecular Weight (Monoisotopic): 413.1522 | AlogP: 2.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.36 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.28 | CX Basic pKa: 8.78 | CX LogP: 0.70 | CX LogD: 0.66 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.82 |
References
| 1. (2015) N-myristoyl transferase inhibitors, |
Source
Source(1):