| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4435658
Max Phase: Preclinical
Molecular Formula: C18H28N4O2
Molecular Weight: 332.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCCCCCCCCCNn1nnc2ccccc21
Standard InChI: InChI=1S/C18H28N4O2/c23-18(24)14-8-6-4-2-1-3-5-7-11-15-19-22-17-13-10-9-12-16(17)20-21-22/h9-10,12-13,19H,1-8,11,14-15H2,(H,23,24)
Standard InChI Key: BJNYIAIVHVKNLU-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 4Z1 127 Activities
Cytochrome P450 4A11 53 Activities
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Cytochrome P450 4F12 23 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cytochrome P450 4F8 10 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 |
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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: 332.45 | Molecular Weight (Monoisotopic): 332.2212 | AlogP: 3.96 | #Rotatable Bonds: 13 |
| Polar Surface Area: 80.04 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.95 | CX Basic pKa: 0.54 | CX LogP: 4.12 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: -0.55 |
References
| 1. Kowalski JP, McDonald MG, Pelletier RD, Hanenberg H, Wiek C, Rettie AE.. (2020) Design and Characterization of the First Selective and Potent Mechanism-Based Inhibitor of Cytochrome P450 4Z1., 63 (9): [PMID:32302132] [10.1021/acs.jmedchem.0c00101] |
Source
Source(1):