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ID: ALA4447108
Max Phase: Preclinical
Molecular Formula: C14H22N4
Molecular Weight: 246.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCNn1nnc2ccccc21
Standard InChI: InChI=1S/C14H22N4/c1-2-3-4-5-6-9-12-15-18-14-11-8-7-10-13(14)16-17-18/h7-8,10-11,15H,2-6,9,12H2,1H3
Standard InChI Key: DVHHRZCSNYWWFV-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 4Z1 127 Activities
Cytochrome P450 4F2 83 Activities
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Docosahexaenoic acid omega-hydroxylase CYP4F3 58 Activities
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Cytochrome P450 4F12 23 Activities
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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: 246.36 | Molecular Weight (Monoisotopic): 246.1844 | AlogP: 3.34 | #Rotatable Bonds: 8 |
| Polar Surface Area: 42.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.54 | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: -0.91 |
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):