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ID: ALA545568
Max Phase: Preclinical
Molecular Formula: C13H16Cl2N4O
Molecular Weight: 278.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(Cc1cccc(Cl)c1)NCCCn1cncn1
Standard InChI: InChI=1S/C13H15ClN4O.ClH/c14-12-4-1-3-11(7-12)8-13(19)16-5-2-6-18-10-15-9-17-18;/h1,3-4,7,9-10H,2,5-6,8H2,(H,16,19);1H
Standard InChI Key: IHYYIBRRMNLPSD-UHFFFAOYSA-N
Associated Targets(non-human)
Thromboxane-A synthase 658 Activities
Rattus norvegicus 775804 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: 278.74 | Molecular Weight (Monoisotopic): 278.0934 | AlogP: 1.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.29 | CX LogP: 1.23 | CX LogD: 1.23 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: -2.38 |
References
| 1. Wright WB, Press JB, Chan PS, Marsico JW, Haug MF, Lucas J, Tauber J, Tomcufcik AS.. (1986) Thromboxane synthetase inhibitors and antihypertensive agents. 1. N-[(1H-imidazol-1-yl)alkyl]aryl amides and N-[(1H-1,2,4-triazol-1-yl)alkyl]aryl amides., 29 (4): [PMID:3959030] [10.1021/jm00154a017] |
Source
Source(1):