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ID: ALA4107282
Max Phase: Preclinical
Molecular Formula: C22H23N5O2S
Molecular Weight: 421.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(Cn3ccnc3)c2)cc1
Standard InChI: InChI=1S/C22H23N5O2S/c1-16-22(17(2)26(3)24-16)25-30(28,29)21-9-7-19(8-10-21)20-6-4-5-18(13-20)14-27-12-11-23-15-27/h4-13,15,25H,14H2,1-3H3
Standard InChI Key: DKKFHESRKGMDQD-UHFFFAOYSA-N
Associated Targets(non-human)
Glycylpeptide N-tetradecanoyltransferase 506 Activities
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: 421.53 | Molecular Weight (Monoisotopic): 421.1572 | AlogP: 3.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.90 | CX Basic pKa: 6.26 | CX LogP: 2.23 | CX LogD: 2.08 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -2.01 |
References
| 1. (2015) N-myristoyl transferase inhibitors, |
Source
Source(1):