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ID: ALA207831
Max Phase: Preclinical
Molecular Formula: C31H35NO2
Molecular Weight: 453.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C31H35NO2/c1-2-10-25-16-18-26(19-17-25)30(33)15-9-22-32-23-20-29(21-24-32)31(34,27-11-5-3-6-12-27)28-13-7-4-8-14-28/h2-8,11-14,16-19,29,34H,1,9-10,15,20-24H2
Standard InChI Key: SJXXIFKOMSEXRL-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2J2 258 Activities
Cytochrome P450 2B6 1338 Activities
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Cytochrome P450 2C8 1492 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 3A4 53859 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 453.63 | Molecular Weight (Monoisotopic): 453.2668 | AlogP: 6.03 | #Rotatable Bonds: 10 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.22 | CX Basic pKa: 8.39 | CX LogP: 6.12 | CX LogD: 5.08 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -0.33 |
References
| 1. Lafite P, Dijols S, Buisson D, Macherey AC, Zeldin DC, Dansette PM, Mansuy D.. (2006) Design and synthesis of selective, high-affinity inhibitors of human cytochrome P450 2J2., 16 (10): [PMID:16495056] [10.1016/j.bmcl.2006.02.004] |
Source
Source(1):