| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4645936
Max Phase: Preclinical
Molecular Formula: C20H28N4O4S
Molecular Weight: 420.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1nccs1)NO
Standard InChI: InChI=1S/C20H28N4O4S/c25-16(23-28)10-14(9-13-3-1-2-4-13)18(27)24-12-20(5-6-20)11-15(24)17(26)22-19-21-7-8-29-19/h7-8,13-15,28H,1-6,9-12H2,(H,23,25)(H,21,22,26)/t14-,15+/m1/s1
Standard InChI Key: OWXUKRGIKFBFAP-CABCVRRESA-N
Associated Targets(Human)
Peptide deformylase mitochondrial 169 Activities
HCT-116 91556 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: 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: 420.54 | Molecular Weight (Monoisotopic): 420.1831 | AlogP: 2.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.74 | CX Basic pKa: 0.38 | CX LogP: 1.73 | CX LogD: 1.57 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -0.39 |
References
| 1. Hu L, Cai X, Dong S, Zhen Y, Hu J, Wang S, Jiang J, Huang J, Han Y, Qian Y, Yuan Y, Hu W.. (2020) Synthesis and Anticancer Activity of Novel Actinonin Derivatives as HsPDF Inhibitors., 63 (13): [PMID:32551649] [10.1021/acs.jmedchem.0c00079] |
Source
Source(1):