ID: ALA4442292
Chembl Id: CHEMBL4442292
PubChem CID: 155515709
Max Phase: Preclinical
Molecular Formula: C12H16N4O2
Molecular Weight: 248.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)CCCCCNn1nnc2ccccc21
Standard InChI: InChI=1S/C12H16N4O2/c17-12(18)8-2-1-5-9-13-16-11-7-4-3-6-10(11)14-15-16/h3-4,6-7,13H,1-2,5,8-9H2,(H,17,18)
Standard InChI Key: ORPGHKGCVVGSIW-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 248.29 | Molecular Weight (Monoisotopic): 248.1273 | AlogP: 1.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 80.04 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.40 | CX Basic pKa: 0.54 | CX LogP: 1.45 | CX LogD: -1.44 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: -0.74 |
| 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] |
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