| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4532268
Max Phase: Preclinical
Molecular Formula: C23H33Cl2N5O2S
Molecular Weight: 514.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCN3CCC[C@@H]3C2)cc1Cl
Standard InChI: InChI=1S/C23H33Cl2N5O2S/c1-16-22(17(2)27(3)26-16)28(4)33(31,32)23-20(24)13-18(14-21(23)25)7-5-9-29-11-12-30-10-6-8-19(30)15-29/h13-14,19H,5-12,15H2,1-4H3/t19-/m1/s1
Standard InChI Key: IMQPHOQRHBIWQQ-LJQANCHMSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 1 643 Activities
Associated Targets(non-human)
Glycylpeptide N-tetradecanoyltransferase 109 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 514.52 | Molecular Weight (Monoisotopic): 513.1732 | AlogP: 3.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.68 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.42 | CX LogP: 3.64 | CX LogD: 1.62 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: -1.57 |
References
| 1. Kersten C, Fleischer E, Kehrein J, Borek C, Jaenicke E, Sotriffer C, Brenk R.. (2020) How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study Using N-Myristoyltransferases as a Model System., 63 (5): [PMID:31423787] [10.1021/acs.jmedchem.9b00586] |
Source
Source(1):