| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA114672
Max Phase: Preclinical
Molecular Formula: C18H21N3O2
Molecular Weight: 311.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O
Standard InChI: InChI=1S/C18H21N3O2/c1-13(2)18-15(11-20-10-8-19-12-20)14-5-3-4-6-16(14)21(18)9-7-17(22)23/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H,22,23)
Standard InChI Key: SWCVUCGNOPVPNZ-UHFFFAOYSA-N
Associated Targets(Human)
Thromboxane-A synthase 3355 Activities
Prostaglandin I2 synthase 104 Activities
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Associated Targets(non-human)
Cytochrome P450 11B1 49 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: 311.39 | Molecular Weight (Monoisotopic): 311.1634 | AlogP: 3.48 | #Rotatable Bonds: 6 |
| 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: 4.52 | CX Basic pKa: 6.47 | CX LogP: 2.18 | CX LogD: 1.16 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.10 |
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):