| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA326710
Max Phase: Preclinical
Molecular Formula: C16H17N3O2
Molecular Weight: 283.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)c(Cn1ccnc1)cn2CCC(=O)O
Standard InChI: InChI=1S/C16H17N3O2/c1-12-2-3-15-14(8-12)13(9-18-7-5-17-11-18)10-19(15)6-4-16(20)21/h2-3,5,7-8,10-11H,4,6,9H2,1H3,(H,20,21)
Standard InChI Key: VYUHFQSTEVDLCB-UHFFFAOYSA-N
Associated Targets(Human)
Thromboxane-A synthase 3355 Activities
Prostaglandin I2 synthase 104 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: 283.33 | Molecular Weight (Monoisotopic): 283.1321 | AlogP: 2.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.05 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.44 | CX Basic pKa: 6.47 | CX LogP: 1.60 | CX LogD: 0.58 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -1.63 |
References
| 1. Cross PE, Dickinson RP, Parry MJ, Randall MJ.. (1986) Selective thromboxane synthetase inhibitors. 2. 3-(1H-imidazol-1-ylmethyl)-2-methyl-1H-indole-1-propanoic acid and analogues., 29 (3): [PMID:3081722] [10.1021/jm00153a007] |
Source
Source(1):