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ID: ALA4590991
Max Phase: Preclinical
Molecular Formula: C16H24N4O2
Molecular Weight: 304.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCCCCCCCNn1nnc2ccccc21
Standard InChI: InChI=1S/C16H24N4O2/c21-16(22)12-6-4-2-1-3-5-9-13-17-20-15-11-8-7-10-14(15)18-19-20/h7-8,10-11,17H,1-6,9,12-13H2,(H,21,22)
Standard InChI Key: ZJHPZJHYOWTCSU-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 4Z1 127 Activities
Cytochrome P450 4A11 53 Activities
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Cytochrome P450 4F12 23 Activities
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Cytochrome P450 4F8 10 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: 304.39 | Molecular Weight (Monoisotopic): 304.1899 | AlogP: 3.18 | #Rotatable Bonds: 11 |
| 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: 3.23 | CX LogD: 0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: -0.60 |
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):