| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2386150
Max Phase: Preclinical
Molecular Formula: C15H14N2
Molecular Weight: 222.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(-c2ccc(C#N)cn2)cc1
Standard InChI: InChI=1S/C15H14N2/c1-11(2)13-4-6-14(7-5-13)15-8-3-12(9-16)10-17-15/h3-8,10-11H,1-2H3
Standard InChI Key: TWIDRHQTBDMBMZ-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 3A4/3A5 100 Activities
Liver microsomes 16955 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Liver microsomes 8692 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: 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: 222.29 | Molecular Weight (Monoisotopic): 222.1157 | AlogP: 3.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.68 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.74 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.78 | Np Likeness Score: -1.54 |
References
| 1. Barnes-Seeman D, Jain M, Bell L, Ferreira S, Cohen S, Chen XH, Amin J, Snodgrass B, Hatsis P.. (2013) Metabolically Stable tert-Butyl Replacement., 4 (6): [PMID:24900702] [10.1021/ml400045j] |
Source
Source(1):