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ID: ALA269619
Max Phase: Preclinical
Molecular Formula: C15H15N3O2
Molecular Weight: 269.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCn1cc(Cn2ccnc2)c2ccccc21
Standard InChI: InChI=1S/C15H15N3O2/c19-15(20)5-7-18-10-12(9-17-8-6-16-11-17)13-3-1-2-4-14(13)18/h1-4,6,8,10-11H,5,7,9H2,(H,19,20)
Standard InChI Key: OYFYHWCPIXGZGF-UHFFFAOYSA-N
Associated Targets(Human)
Thromboxane-A synthase 3355 Activities
Prostaglandin I2 synthase 104 Activities
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Associated Targets(non-human)
Prostaglandin G/H synthase (cyclooxygenase) 160 Activities
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Cytochrome P450 11B1 49 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: 269.30 | Molecular Weight (Monoisotopic): 269.1164 | AlogP: 2.36 | #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: 4.37 | CX Basic pKa: 6.46 | CX LogP: 1.08 | CX LogD: 0.06 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -1.54 |
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):