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ID: ALA4113225
Max Phase: Preclinical
Molecular Formula: C22H27N5O2S
Molecular Weight: 425.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCCCC3)c2)cc1
Standard InChI: InChI=1S/C22H27N5O2S/c1-16-22(17(2)26(3)24-16)25-30(28,29)20-9-7-18(8-10-20)19-11-12-23-21(15-19)27-13-5-4-6-14-27/h7-12,15,25H,4-6,13-14H2,1-3H3
Standard InChI Key: AAYYTCJMJOUSBQ-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: 425.56 | Molecular Weight (Monoisotopic): 425.1885 | AlogP: 3.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.81 | CX Basic pKa: 6.08 | CX LogP: 2.74 | CX LogD: 2.59 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -1.96 |
References
| 1. (2015) N-myristoyl transferase inhibitors, |
Source
Source(1):