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ID: ALA292899
Max Phase: Preclinical
Molecular Formula: C14H17N3
Molecular Weight: 227.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cnc2c(c1)C(CCn1ccnc1)CCC2
Standard InChI: InChI=1S/C14H17N3/c1-3-12(6-9-17-10-8-15-11-17)13-4-2-7-16-14(13)5-1/h2,4,7-8,10-12H,1,3,5-6,9H2
Standard InChI Key: VPDLANZEXFQJSQ-UHFFFAOYSA-N
Associated Targets(Human)
Thromboxane-A synthase 3355 Activities
Cytochrome P450 19A1 6099 Activities
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Associated Targets(non-human)
Cytochrome P450 17A1 516 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Thromboxane-A synthase 658 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: 227.31 | Molecular Weight (Monoisotopic): 227.1422 | AlogP: 2.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.63 | CX LogP: 1.97 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -0.86 |
References
| 1. Jacobs C, Frotscher M, Dannhardt G, Hartmann RW.. (2000) 1-imidazolyl(alkyl)-substituted di- and tetrahydroquinolines and analogues: syntheses and evaluation of dual inhibitors of thromboxane A(2) synthase and aromatase., 43 (9): [PMID:10794700] [10.1021/jm991180u] |
Source
Source(1):