| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3344388
Max Phase: Preclinical
Molecular Formula: C21H24Cl2N2O2
Molecular Weight: 407.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CC(=O)N1C[C@@H](CO)[C@H](c2ccc(Cl)cc2)C1)Cc1ccc(Cl)cc1
Standard InChI: InChI=1S/C21H24Cl2N2O2/c22-17-5-1-14(2-6-17)9-19(24)10-21(27)25-11-16(13-26)20(12-25)15-3-7-18(23)8-4-15/h1-8,16,19-20,26H,9-13,24H2/t16-,19+,20-/m0/s1
Standard InChI Key: ZFSKJGRASNTEBX-DBVUQKKJSA-N
Associated Targets(Human)
Peptide N-myristoyltransferase 1 643 Activities
Associated Targets(non-human)
Leishmania donovani 89745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 407.34 | Molecular Weight (Monoisotopic): 406.1215 | AlogP: 3.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.56 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.93 | CX LogP: 2.89 | CX LogD: 1.35 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: -0.10 |
References
| 1. Hutton JA, Goncalves V, Brannigan JA, Paape D, Wright MH, Waugh TM, Roberts SM, Bell AS, Wilkinson AJ, Smith DF, Leatherbarrow RJ, Tate EW.. (2014) Structure-based design of potent and selective Leishmania N-myristoyltransferase inhibitors., 57 (20): [PMID:25238611] [10.1021/jm5011397] |
Source
Source(1):