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ID: ALA3921265
Max Phase: Preclinical
Molecular Formula: C22H31N5O2S
Molecular Weight: 429.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCCCCn2ccnc2)cc1
Standard InChI: InChI=1S/C22H31N5O2S/c1-18-22(19(2)25(3)24-18)26(4)30(28,29)21-12-10-20(11-13-21)9-7-5-6-8-15-27-16-14-23-17-27/h10-14,16-17H,5-9,15H2,1-4H3
Standard InChI Key: TWSQQFRAEZLDCC-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: 429.59 | Molecular Weight (Monoisotopic): 429.2198 | AlogP: 3.86 | #Rotatable Bonds: 10 |
| Polar Surface Area: 73.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.54 | CX LogP: 3.34 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.60 |
References
| 1. (2015) N-myristoyl transferase inhibitors, |
Source
Source(1):